molssiai-hub/pm7 · Datasets at Hugging Face

MOPAC_3501/PM7_reference

Phenetole

3,501

0

1

CCOc1ccccc1

3.1.0

CCOc1ccccc1

2024.03.5

CCOC1=CC=CC=C1

20240905

[ "PM7" ]

Phenetole H=-26.3 HR=C&P1970

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 ]

[ 6, 6, 6, 6, 6, 6, 8, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.008799999952316284, 0.027699999511241913, 0.04349999874830246, 2.735300064086914, -0.41110000014305115, -0.18850000202655792, 0.8223000168800354, 0.9896000027656555, -0.546999990940094, 0.565500020980835, -1.1642999649047852, 0.5166000127792358, 2.1958000659942627, 0.7802000045776367, -0.6726999878883362, 1.9280999898910522, -1.3961000442504883, 0.4065000116825104, 4.050099849700928, -0.7494999766349792, -0.19599999487400055, 4.969099998474121, 0.07779999822378159, -0.9016000032424927, 4.868800163269043, -0.1753000020980835, -2.39739990234375, -1.0592999458312988, 0.20059999823570251, 0.13689999282360077, 0.38519999384880066, 1.916599988937378, -0.9165999889373779, -0.07699999958276749, -1.9160000085830688, 0.9745000004768372, 2.8162999153137207, 1.538100004196167, -1.1353000402450562, 2.3803999423980713, -2.3155999183654785, 0.7684000134468079, 5.93120002746582, -0.2784999907016754, -0.4799000024795532, 4.830599784851074, 1.1376999616622925, -0.6315000057220459, 4.959700107574463, -1.2474000453948975, -2.620699882507324, 3.9019999504089355, 0.1500999927520752, -2.8015999794006348, 5.657899856567383, 0.3481000065803528, -2.9481000900268555 ]

[ 1, 3, 2, 1, 10, 1, 1, 4, 1, 2, 5, 2, 2, 7, 1, 2, 6, 1, 3, 11, 1, 3, 5, 1, 4, 6, 2, 4, 12, 1, 5, 13, 1, 6, 14, 1, 7, 8, 1, 8, 9, 1, 8, 16, 1, 8, 15, 1, 9, 19, 1, 9, 18, 1, 9, 17, 1 ]

-110.0392

null

C&P1970

kJ/mol

null

-105.859384

kJ/mol

MOPAC_3502/PM7_reference

Phenol, 2-[(phenylimino)methyl]-, N-oxide

3,502

0

1

[O]N(c1ccccc1)[CH]c1ccccc1O

3.1.0

[O-]N([CH-]c1ccccc1O)c1ccccc1

2024.03.5

C1=CC=C(C=C1)N([CH]C2=C(C=CC=C2)O)[O]

20240905

[ "PM7" ]

Phenol, 2-[(phenylimino)methyl]-, N-oxide H=12.9 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3941999673843384, 0, 0, 2.093100070953369, 0, 1.2041000127792358, 1.3758000135421753, -0.01360000018030405, 2.4038000106811523, -0.021900000050663948, 0.008200000040233135, 2.4170000553131104, -0.7045000195503235, 0.009700000286102295, 1.2037999629974365, 2.121999979019165, -0.021800000220537186, 3.6451001167297363, 1.722100019454956, -0.7214000225067139, 4.682799816131592, 2.3513998985290527, -0.8399999737739563, 5.98360013961792, 3.1745998859405518, 0.11339999735355377, 6.609600067138672, 3.680999994277954, -0.09290000051259995, 7.912300109863281, 3.3722000122070312, -1.25600004196167, 8.585599899291992, 2.562000036239624, -2.2283999919891357, 7.97760009765625, 2.0631000995635986, -2.0179998874664307, 6.705599784851074, 3.1789000034332275, 0.6841999888420105, 3.607100009918213, 3.506500005722046, 1.2860000133514404, 6.06850004196167, -0.5426999926567078, -0.00009999999747378752, -0.9448999762535095, 1.9404000043869019, 0.005200000014156103, -0.9433000087738037, 3.1874001026153564, 0.020400000736117363, 1.2223000526428223, -0.5760999917984009, 0.041999999433755875, 3.3548998832702637, -1.7940000295639038, 0.024900000542402267, 1.1960999965667725, 0.807699978351593, -1.3243999481201172, 4.560100078582764, 4.30810022354126, 0.6797000169754028, 8.352499961853027, 3.7560999393463135, -1.4286999702453613, 9.590700149536133, 2.331199884414673, -3.144700050354004, 8.512800216674805, 1.4350999593734741, -2.781399965286255, 6.244900226593018, 3.433300018310547, 1.2503000497817993, 5.035799980163574 ]

[ 1, 17, 1, 1, 2, 2, 1, 6, 1, 2, 18, 1, 2, 3, 1, 3, 19, 1, 3, 4, 2, 4, 5, 1, 4, 7, 1, 5, 6, 2, 5, 20, 1, 6, 21, 1, 7, 15, 1, 7, 8, 1, 8, 22, 1, 8, 9, 1, 9, 10, 2, 9, 14, 1, 10, 16, 1, 10, 11, 1, 11, 23, 1, 11, 12, 2, 12, 13, 1, 12, 24, 1, 13, 14, 2, 13, 25, 1, 14, 26, 1, 16, 27, 1 ]

53.9736

null

NIST

kJ/mol

null

47.266648

kJ/mol

MOPAC_3503/PM7_reference

Phenol

3,503

0

1

Oc1ccccc1

3.1.0

Oc1ccccc1

2024.03.5

C1=CC=C(C=C1)O

20240905

[ "NOINTER", "NOXYZ", "PM7" ]

Phenol D=1.45 HR=C&P1970 H=-23.04 DR=NLM1967

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3594000339508057, 0, 0, 2.1070001125335693, 0, 1.1784000396728516, 1.952299952507019, 0, -1.267799973487854, 3.496799945831299, 0, 1.073199987411499, 3.339600086212158, -0.00009999999747378752, -1.341599941253662, 4.111599922180176, 0.00019999999494757503, -0.1768999993801117, -0.37290000915527344, 0.00009999999747378752, 0.9139000177383423, 1.625100016593933, 0, 2.148699998855591, 1.3295999765396118, -0.00009999999747378752, -2.157900094985962, 4.104400157928467, -0.00009999999747378752, 1.9778000116348267, 3.828399896621704, -0.00009999999747378752, -2.3157999515533447, 5.195799827575684, 0.00009999999747378752, -0.24879999458789825 ]

[ 1, 2, 1, 1, 8, 1, 2, 4, 2, 2, 3, 1, 3, 5, 2, 3, 9, 1, 4, 10, 1, 4, 6, 1, 5, 7, 1, 5, 11, 1, 6, 12, 1, 6, 7, 2, 7, 13, 1 ]

-96.39936

null

C&P1970

kJ/mol

null

1.45

NLM1967

D

-92.709072

kJ/mol

MOPAC_3504/PM7_reference

Phenothiazine

3,504

0

1

c1ccc2c(c1)Sc1c(N2)cccc1

3.1.0

c1ccc2c(c1)Nc1ccccc1S2

2024.03.5

C1=CC=C2C(=C1)NC3=C(C=CC=C3)S2

20240905

[ "PM7" ]

Phenothiazine H=66.49 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "S", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3894000053405762, 0, 0, 2.0961999893188477, 0, 1.201200008392334, 1.4078999757766724, -0.00009999999747378752, 2.4130001068115234, 0.016100000590085983, 0, 2.429800033569336, -0.6988999843597412, 0.00019999999494757503, 1.222599983215332, -2.096100091934204, 0.000699999975040555, 1.1640000343322754, -2.9528000354766846, 0.0038999998942017555, 2.2690999507904053, -4.337800025939941, 0.006099999882280827, 2.014400005340576, -5.233799934387207, 0.009700000286102295, 3.0762999057769775, -4.771999835968018, 0.011300000362098217, 4.391300201416016, -3.4019999504089355, 0.008999999612569809, 4.64709997177124, -2.4916000366210938, 0.004699999932199717, 3.5943000316619873, -0.777899980545044, -0.0017000000225380063, 4.002399921417236, -0.5422999858856201, 0.00009999999747378752, -0.9413999915122986, 1.9284000396728516, -0.00019999999494757503, -0.9474999904632568, 3.183000087738037, 0.00019999999494757503, 1.194599986076355, 1.9773999452590942, -0.00019999999494757503, 3.345900058746338, -2.5230000019073486, 0.0010999999940395355, 0.24390000104904175, -4.707699775695801, 0.005499999970197678, 0.9929999709129333, -6.305600166320801, 0.01140000019222498, 2.8770999908447266, -5.478099822998047, 0.0142000000923872, 5.21750020980835, -3.05679988861084, 0.010499999858438969, 5.684100151062012 ]

[ 1, 15, 1, 1, 2, 2, 1, 6, 1, 2, 16, 1, 2, 3, 1, 3, 17, 1, 3, 4, 2, 4, 5, 1, 4, 18, 1, 5, 6, 2, 5, 14, 1, 6, 7, 1, 7, 19, 1, 7, 8, 1, 8, 9, 2, 8, 13, 1, 9, 20, 1, 9, 10, 1, 10, 21, 1, 10, 11, 2, 11, 12, 1, 11, 22, 1, 12, 13, 2, 12, 23, 1, 13, 14, 1 ]

278.19416

null

NIST

kJ/mol

null

222.162032

kJ/mol

MOPAC_3505/PM7_reference

Phenoxathiin

3,505

0

1

c1ccc2c(c1)Sc1c(O2)cccc1

3.1.0

c1ccc2c(c1)Oc1ccccc1S2

2024.03.5

C1=CC=C2C(=C1)OC3=C(C=CC=C3)S2

20240905

[ "PM7" ]

Phenoxathiin H=30.07 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 ]

[ 8, 6, 6, 16, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "S", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3697999715805054, 0, 0, 2.194000005722046, 0, 1.1216000318527222, 1.556399941444397, -0.0008999999845400453, 2.7606000900268555, -0.17599999904632568, -0.008200000040233135, 2.4581000804901123, -0.7085000276565552, -0.007300000172108412, 1.1722999811172485, -2.0899999141693115, -0.013000000268220901, 0.9441999793052673, -2.9437999725341797, -0.01940000057220459, 2.040299892425537, -2.4260001182556152, -0.02019999921321869, 3.3371999263763428, -1.0492000579833984, -0.014999999664723873, 3.546799898147583, 3.5776000022888184, 0.0015999999595806003, 0.9383999705314636, 4.111100196838379, 0.0035000001080334187, -0.34790000319480896, 3.2699999809265137, 0.0035000001080334187, -1.462499976158142, 1.8899999856948853, 0.0012000000569969416, -1.2999000549316406, -2.470900058746338, -0.012000000104308128, -0.07540000230073929, -4.02269983291626, -0.023800000548362732, 1.8854000568389893, -3.102299928665161, -0.025299999862909317, 4.189499855041504, -0.664900004863739, -0.016300000250339508, 4.569300174713135, 4.253499984741211, 0.001500000013038516, 1.7964999675750732, 5.190400123596191, 0.004999999888241291, -0.48510000109672546, 3.696500062942505, 0.005100000184029341, -2.46560001373291, 1.215000033378601, 0.0007999999797903001, -2.153700113296509 ]

[ 1, 2, 1, 1, 6, 1, 2, 14, 2, 2, 3, 1, 3, 11, 2, 3, 4, 1, 4, 5, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 15, 1, 7, 8, 2, 8, 16, 1, 8, 9, 1, 9, 10, 2, 9, 17, 1, 10, 18, 1, 11, 12, 1, 11, 19, 1, 12, 13, 2, 12, 20, 1, 13, 21, 1, 13, 14, 1, 14, 22, 1 ]

125.81288

null

NIST

kJ/mol

null

75.872656

kJ/mol

MOPAC_3506/PM7_reference

Phenoxazine

3,506

0

1

c1ccc2c(c1)Oc1c(N2)cccc1

3.1.0

c1ccc2c(c1)Nc1ccccc1O2

2024.03.5

C1=CC=C2C(=C1)NC3=C(C=CC=C3)O2

20240905

[ "PM7" ]

Phenoxazine H=22.5 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 6, 7, 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "N", "C", "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3964999914169312, 0, 0, 2.1108999252319336, 0, 1.1934000253677368, 1.4395999908447266, 0.00279999990016222, 2.419100046157837, 0.052400000393390656, -0.005100000184029341, 2.4163999557495117, -0.6870999932289124, -0.009100000374019146, 1.215399980545044, -2.0897998809814453, -0.08309999853372574, 1.2666000127792358, -2.6937999725341797, 0.1509999930858612, 2.51419997215271, -1.9004000425338745, 0.15129999816417694, 3.680500030517578, -2.4558000564575195, 0.31529998779296875, 4.940800189971924, -3.840100049972534, 0.4758000075817108, 5.045000076293945, -4.636899948120117, 0.4803999960422516, 3.9052000045776367, -4.07390022277832, 0.3239000141620636, 2.6366000175476074, -0.5349000096321106, -0.026399999856948853, 3.661900043487549, -0.5444999933242798, -0.0034000000450760126, -0.9401999711990356, 1.9283000230789185, 0, -0.9503999948501587, 3.198699951171875, 0.0006000000284984708, 1.1792000532150269, 1.9845999479293823, 0.008200000040233135, 3.361299991607666, -2.6106998920440674, 0.15109999477863312, 0.43369999527931213, -1.8198000192642212, 0.3133000135421753, 5.823999881744385, -4.291100025177002, 0.5996000170707703, 6.027500152587891, -5.714300155639648, 0.6080999970436096, 3.9960999488830566, -4.708000183105469, 0.32899999618530273, 1.7542999982833862 ]

[ 1, 15, 1, 1, 2, 2, 1, 6, 1, 2, 16, 1, 2, 3, 1, 3, 17, 1, 3, 4, 2, 4, 5, 1, 4, 18, 1, 5, 6, 2, 5, 14, 1, 6, 7, 1, 7, 19, 1, 7, 8, 1, 8, 13, 2, 8, 9, 1, 9, 14, 1, 9, 10, 2, 10, 11, 1, 10, 20, 1, 11, 12, 2, 11, 21, 1, 12, 13, 1, 12, 22, 1, 13, 23, 1 ]

94.14

null

NIST

kJ/mol

null

88.884896

kJ/mol

MOPAC_3507/PM7_reference

Phenoxy, anion

3,507

-1

1

[O-]=C1C=C[CH]C=C1

3.1.0

O=c1cc[cH-]cc1

2024.03.5

C1=CC(=O)C=C[CH]1

20240905

[ "CHARGE=-1", "PM7" ]

Phenoxy, anion H=-40.5 HR=BM1979

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 8, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.2401000261306763, 0, 0, 1.9982000589370728, 0, 1.2293000221252441, 1.9966000318527222, 0, -1.2303999662399292, 3.3726000785827637, -0.00009999999747378752, 1.2036999464035034, 3.370699882507324, -0.00019999999494757503, -1.2067999839782715, 4.085700035095215, 0, -0.0017999999690800905, 1.4394999742507935, 0.00009999999747378752, 2.149199962615967, 1.436400055885315, 0.00019999999494757503, -2.149399995803833, 3.928299903869629, -0.00009999999747378752, 2.1391000747680664, 3.9254000186920166, -0.00019999999494757503, -2.142699956893921, 5.1595001220703125, -0.00009999999747378752, -0.003100000089034438 ]

[ 1, 2, 2, 2, 4, 1, 2, 3, 1, 3, 5, 2, 3, 8, 1, 4, 9, 1, 4, 6, 2, 5, 7, 1, 5, 10, 1, 6, 11, 1, 6, 7, 1, 7, 12, 1 ]

-169.452

null

BM1979

kJ/mol

null

-212.814976

kJ/mol

MOPAC_3508/PM7_reference

Phenyl benzoate

3,508

0

1

O=C(c1ccccc1)Oc1ccccc1

3.1.0

O=C(Oc1ccccc1)c1ccccc1

2024.03.5

C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2

20240905

[ "PM7" ]

Phenyl benzoate H=-34.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25 ]

[ 8, 6, 6, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "O", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.09740000218153, -0.06970000267028809, 0.38960000872612, 1.2967000007629395, -0.08320000022649765, 0.3303999900817871, 2.208199977874756, 1.0714000463485718, 0.29100000858306885, 2.0134999752044678, -1.2539000511169434, 0.29919999837875366, 1.3056000471115112, -2.439199924468994, 0.24770000576972961, 0.38989999890327454, -2.682499885559082, -0.7734000086784363, -0.2168000042438507, -3.934999942779541, -0.8230000138282776, 0.08990000188350677, -4.904600143432617, 0.13189999759197235, 1.0152000188827515, -4.634699821472168, 1.1407999992370605, 1.6354000568389893, -3.389699935913086, 1.2127000093460083, 1.736799955368042, 2.287899971008301, 0.7922999858856201, 2.5527000427246094, 3.414299964904785, 0.7386999726295471, 3.8292999267578125, 3.3222999572753906, 0.18389999866485596, 4.296199798583984, 2.105600118637085, -0.31189998984336853, 3.4872000217437744, 0.9724000096321106, -0.25699999928474426, 0.1467999964952469, -1.9092999696731567, -1.4979000091552734, -0.9362999796867371, -4.154600143432617, -1.6102999448776245, -0.40070000290870667, -5.87470006942749, 0.09220000356435776, 1.2502000331878662, -5.398900032043457, 1.8803000450134277, 2.351300001144409, -3.1549999713897705, 1.9952000379562378, 0.7315999865531921, 2.348400115966797, 1.2168999910354614, 2.194200038909912, 4.366700172424316, 1.125599980354309, 4.464700222015381, 4.206299781799316, 0.13750000298023224, 5.293000221252441, 2.0408999919891357, -0.7437000274658203, 3.8492000102996826, 0.016499999910593033, -0.6413999795913696 ]

[ 1, 2, 2, 2, 3, 1, 2, 4, 1, 3, 15, 2, 3, 11, 1, 4, 5, 1, 5, 6, 2, 5, 10, 1, 6, 16, 1, 6, 7, 1, 7, 17, 1, 7, 8, 2, 8, 18, 1, 8, 9, 1, 9, 10, 2, 9, 19, 1, 10, 20, 1, 11, 12, 2, 11, 21, 1, 12, 13, 1, 12, 22, 1, 13, 14, 2, 13, 23, 1, 14, 24, 1, 14, 15, 1, 15, 25, 1 ]

-142.256

null

NIST

kJ/mol

null

-120.41552

kJ/mol

MOPAC_3509/PM7_reference

Phenyl cyanide

3,509

0

1

N#Cc1ccccc1

3.1.0

N#Cc1ccccc1

2024.03.5

C1=CC=C(C=C1)C#N

20240905

[ "PM7" ]

Phenyl cyanide H=51.5 HR=C&P1970 I=9.7 IR=LLNBS82

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 1, 6, 7, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "C", "N", "H", "H" ]

[ 0, 0, 0, 1.392300009727478, 0, 0, 2.0917000770568848, 0, 1.2064000368118286, 1.4017000198364258, -0.00019999999494757503, 2.4184999465942383, 0.009499999694526196, -0.0005000000237487257, 2.4296000003814697, -0.6891999840736389, -0.0005000000237487257, 1.2173999547958374, 3.18149995803833, 0, 1.2024999856948853, 1.9524999856948853, -0.00019999999494757503, 3.3585000038146973, -0.5349000096321106, -0.0006000000284984708, 3.3742001056671143, -2.1105000972747803, -0.0008999999845400453, 1.2240999937057495, -3.2679998874664307, -0.0010999999940395355, 1.2301000356674194, -0.5504999756813049, 0, -0.9409999847412109, 1.9347000122070312, 0.00039999998989515007, -0.9448999762535095 ]

[ 1, 12, 1, 1, 2, 2, 1, 6, 1, 2, 13, 1, 2, 3, 1, 3, 7, 1, 3, 4, 2, 4, 5, 1, 4, 8, 1, 5, 6, 2, 5, 9, 1, 6, 10, 1, 10, 11, 3 ]

215.476

null

C&P1970

kJ/mol

9.7

null

LLNBS82

eV

null

223.986256

kJ/mol

MOPAC_3510/PM7_reference

Phenyl formate

3,510

0

1

O=COc1ccccc1

3.1.0

O=COc1ccccc1

2024.03.5

C1=CC=C(C=C1)OC=O

20240905

[ "PM7" ]

Phenyl formate H=-51.55 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 ]

[ 6, 6, 6, 6, 6, 6, 8, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "O", "C", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3946000337600708, 0, 0, 2.100399971008301, 0, 1.2015999555587769, 1.4184999465942383, 0.004800000227987766, 2.420300006866455, 0.02810000069439411, -0.0017999999690800905, 2.446899890899658, -0.6557999849319458, -0.006399999838322401, 1.229099988937378, -2.023099899291992, 0.06859999895095825, 1.3331999778747559, -2.7897000312805176, -0.7342000007629395, 0.5101000070571899, -3.9748001098632812, -0.5996999740600586, 0.6118999719619751, -0.5497000217437744, 0.03189999982714653, -0.9350000023841858, 1.9335999488830566, 0.006399999838322401, -0.9469000101089478, 3.188199996948242, 0.0008999999845400453, 1.191499948501587, 1.9785000085830688, 0.012400000356137753, 3.355299949645996, -0.5256999731063843, 0.004800000227987766, 3.383699893951416, -2.2471001148223877, -1.4213999509811401, -0.13519999384880066 ]

[ 1, 10, 1, 1, 2, 2, 1, 6, 1, 2, 11, 1, 2, 3, 1, 3, 12, 1, 3, 4, 2, 4, 5, 1, 4, 13, 1, 5, 6, 2, 5, 14, 1, 6, 7, 1, 7, 8, 1, 8, 15, 1, 8, 9, 2 ]

-215.6852

null

NIST

kJ/mol

null

-192.23388

kJ/mol

MOPAC_3511/PM7_reference

Phenyl lithium

3,511

0

1

[Li]c1ccccc1

3.1.0

[Li]c1ccccc1

2024.03.5

[Li]C1=CC=CC=C1

20240905

[ "PM7" ]

Phenyl lithium D=6.29 DR=AKF1993 H=54.7 HR=AKF1993

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 6, 6, 6, 1, 1, 3, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "H", "H", "Li", "H", "H", "H" ]

[ 0, 0, 0, 1.3798999786376953, 0, 0, 2.0840001106262207, 0, 1.1871000528335571, 1.3976999521255493, 0, 2.4056999683380127, 0.0035000001080334187, 0, 2.4166998863220215, -0.6980000138282776, 0, 1.2120000123977661, -0.5717999935150146, 0, -0.9236000180244446, -0.5342000126838684, 0, 3.359299898147583, 2.3396999835968018, 0, -1.6792000532150269, -1.7833000421524048, 0, 1.2173999547958374, 3.170300006866455, 0, 1.2074999809265137, 1.9455000162124634, 0, 3.3424999713897705 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 9, 1, 2, 3, 1, 3, 11, 1, 3, 4, 2, 4, 5, 1, 4, 12, 1, 5, 6, 2, 5, 8, 1, 6, 10, 1 ]

228.8648

null

AKF1993

kJ/mol

null

6.29

AKF1993

D

188.221424

kJ/mol

MOPAC_3512/PM7_reference

Phenylalanine

3,512

0

1

NC(C(=O)O)Cc1ccccc1

3.1.0

NC(Cc1ccccc1)C(=O)O

2024.03.5

C(C(C(=O)O)N)C1=CC=CC=C1

20240905

[ "PM7" ]

Phenylalanine HR=PW91D H=-69.3

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 6, 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 7, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "N", "H", "H", "H" ]

[ -0.02329999953508377, -0.019300000742077827, 0.016499999910593033, 1.1319999694824219, 0.6500999927520752, 0.4269999861717224, 1.1033999919891357, 2.0339999198913574, 0.6110000014305115, -0.0771000012755394, 2.74180006980896, 0.39480000734329224, -1.2311999797821045, 2.071899890899658, -0.005900000222027302, -1.2015000581741333, 0.6913999915122986, -0.1979999989271164, 2.390700101852417, -0.11779999732971191, 0.6816999912261963, 2.300800085067749, -0.8446999788284302, 2.046099901199341, 3.6068999767303467, -1.5995999574661255, 2.243000030517578, 4.687900066375732, -1.1593999862670898, 2.5241000652313232, 3.41759991645813, -2.9207000732421875, 2.004499912261963, -0.0038999998942017555, -1.0967999696731567, -0.13650000095367432, 2.0027999877929688, 2.5645999908447266, 0.9168999791145325, -0.09669999778270721, 3.8210999965667725, 0.5379999876022339, -2.1538000106811523, 2.6254000663757324, -0.17170000076293945, -2.1010000705718994, 0.1678999960422516, -0.5174000263214111, 2.5659000873565674, -0.8568000197410583, -0.1289999932050705, 3.2802999019622803, 0.5460000038146973, 0.6607999801635742, 4.231299877166748, -3.4693000316619873, 2.127000093460083, 2.1458001136779785, 0.0348999984562397, 3.2114999294281006, 1.434399962425232, -1.5644999742507935, 2.039299964904785, 1.2908999919891357, 0.5695000290870667, 3.163800001144409, 2.928800106048584, 0.6639000177383423, 3.3264999389648438 ]

[ 1, 6, 2, 1, 12, 1, 1, 2, 1, 2, 3, 2, 2, 7, 1, 3, 4, 1, 3, 13, 1, 4, 5, 2, 4, 14, 1, 5, 6, 1, 5, 15, 1, 6, 16, 1, 7, 17, 1, 7, 18, 1, 7, 8, 1, 8, 21, 1, 8, 9, 1, 8, 20, 1, 9, 11, 1, 9, 10, 2, 11, 19, 1, 20, 22, 1, 20, 23, 1 ]

-289.9512

null

PW91D

kJ/mol

null

-301.4572

kJ/mol

MOPAC_3513/PM7_reference

Phenylhydrazine

3,513

0

1

NNc1ccccc1

3.1.0

NNc1ccccc1

2024.03.5

C1=CC=C(C=C1)NN

20240905

[ "PM7" ]

Phenylhydrazine H=48.49 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 7, 7, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "N", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.03269999846816063, 0.03929999843239784, 0.1331000030040741, 1.3323999643325806, 0.17730000615119934, 0.5120999813079834, 1.9771000146865845, 1.4185999631881714, 0.27230000495910645, 1.2871999740600586, 2.6373000144958496, 0.34599998593330383, 1.9937000274658203, 3.831899881362915, 0.2320999950170517, 3.3736000061035156, 3.8264999389648438, 0.04500000178813934, 4.05709981918335, 2.612299919128418, -0.02800000086426735, 3.3705999851226807, 1.409999966621399, 0.07769999653100967, -0.3066999912261963, 0.7121000289916992, -0.5809999704360962, -0.593999981880188, 0.2176000028848648, 0.9672999978065491, 1.8276000022888184, -0.6424999833106995, 0.1362999975681305, 0.2159000039100647, 2.6637001037597656, 0.5133000016212463, 1.4596999883651733, 4.78000020980835, 0.2944999933242798, 3.91729998588562, 4.763400077819824, -0.042899999767541885, 5.137700080871582, 2.607100009918213, -0.1720000058412552, 3.907900094985962, 0.4675999879837036, 0.021199999377131462 ]

[ 1, 9, 1, 1, 2, 1, 1, 10, 1, 2, 11, 1, 2, 3, 1, 3, 8, 2, 3, 4, 1, 4, 5, 2, 4, 12, 1, 5, 6, 1, 5, 13, 1, 6, 14, 1, 6, 7, 2, 7, 15, 1, 7, 8, 1, 8, 16, 1 ]

202.88216

null

NIST

kJ/mol

null

182.65252

kJ/mol

MOPAC_3514/PM7_reference

Phenylnitromethane

3,514

0

1

O=N(=O)Cc1ccccc1

3.1.0

O=[N+2](=O)Cc1ccccc1

2024.03.5

C(C1=CC=CC=C1)N(=O)=O

20240905

[ "PM7" ]

Phenylnitromethane H=7.34 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 6, 6, 6, 6, 6, 6, 6, 8, 8, 1, 1, 1, 7, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "O", "O", "H", "H", "H", "N", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3905999660491943, 0, 0, 2.091399908065796, 0, 1.208799958229065, 1.40910005569458, 0.00009999999747378752, 2.420099973678589, 0.013299999758601189, 0.00039999998989515007, 2.425100088119507, -0.6862000226974487, 0.0005000000237487257, 1.2247999906539917, -0.8794000148773193, -0.00019999999494757503, -1.2172000408172607, -1.0384000539779663, 0.009499999694526196, -3.502500057220459, 0.9520000219345093, 0.05730000138282776, -2.7039999961853027, -0.5263000130653381, 0.0005000000237487257, 3.370500087738037, -1.7747000455856323, 0.0007999999797903001, 1.2426999807357788, -1.5461000204086304, -0.9043999910354614, -1.1902999877929688, -0.25270000100135803, 0.02370000071823597, -2.5680999755859375, 1.9575999975204468, 0.00009999999747378752, 3.359800100326538, 3.1809000968933105, 0, 1.1963000297546387, 1.9645999670028687, -0.0007999999797903001, -0.9293000102043152, -1.570099949836731, 0.8853999972343445, -1.1726000308990479 ]

[ 1, 7, 1, 1, 2, 2, 1, 6, 1, 2, 16, 1, 2, 3, 1, 3, 15, 1, 3, 4, 2, 4, 5, 1, 4, 14, 1, 5, 6, 2, 5, 10, 1, 6, 11, 1, 7, 13, 1, 7, 12, 1, 7, 17, 1, 8, 13, 2, 9, 13, 2 ]

30.71056

null

NIST

kJ/mol

null

60.31236

kJ/mol

MOPAC_3515/PM7_reference

Phenyltrimethylstannane

3,515

0

1

C[Sn](c1ccccc1)(C)C

3.1.0

C[Sn](C)(C)c1ccccc1

2024.03.5

C[Sn](C)(C)C1=CC=CC=C1

20240905

[ "PM7" ]

Phenyltrimethylstannane H=26.7 HR=KRZ1973 D=0.51 DR=WH1966

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 ]

[ 6, 50, 6, 1, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1 ]

[ "C", "Sn", "C", "H", "C", "H", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H" ]

[ 0.004100000020116568, 0.004399999976158142, 0.007799999788403511, 2.142699956893921, 0.006000000052154064, 0.0052999998442828655, 2.8887999057769775, 2.0092999935150146, 0.007000000216066837, 3.9670000076293945, 2.0292000770568848, 0.155799999833107, 2.8798999786376953, -1.049399971961975, 1.712399959564209, 2.4346001148223877, 2.597899913787842, 0.8021000027656555, 2.6737000942230225, 2.5064001083374023, -0.9380000233650208, -0.38999998569488525, -0.992900013923645, 0.19259999692440033, -0.3862999975681305, 0.3443000018596649, -0.9506000280380249, -0.39100000262260437, 0.6639000177383423, 0.7785000205039978, 2.551500082015991, -2.0875000953674316, 1.7030999660491943, 2.529099941253662, -0.5964999794960022, 2.6373000144958496, 3.9686999320983887, -1.04830002784729, 1.7319999933242798, 2.834399938583374, -0.9865000247955322, -1.7640999555587769, 2.1214001178741455, -2.0553998947143555, -2.309299945831299, 2.566499948501587, -2.7056000232696533, -3.461199998855591, 3.739799976348877, -2.2925000190734863, -4.087200164794922, 4.461400032043457, -1.2279000282287598, -3.553100109100342, 4.009099960327148, -0.5831000208854675, -2.4010000228881836, 1.19760000705719, -2.407099962234497, -1.850000023841858, 1.9967999458312988, -3.535399913787842, -3.8705999851226807, 4.089300155639648, -2.7964999675750732, -4.983799934387207, 5.377900123596191, -0.8982999920845032, -4.035299777984619, 4.601200103759766, 0.24650000035762787, -2.0146000385284424 ]

[ 1, 9, 1, 1, 2, 1, 1, 8, 1, 1, 10, 1, 2, 14, 1, 2, 3, 1, 2, 5, 1, 3, 7, 1, 3, 4, 1, 3, 6, 1, 5, 11, 1, 5, 13, 1, 5, 12, 1, 14, 19, 2, 14, 15, 1, 15, 16, 2, 15, 20, 1, 16, 17, 1, 16, 21, 1, 17, 22, 1, 17, 18, 2, 18, 23, 1, 18, 19, 1, 19, 24, 1 ]

111.7128

null

KRZ1973

kJ/mol

null

0.51

WH1966

D

135.5616

kJ/mol

MOPAC_3516/PM7_reference

Phosphetethene

3,516

0

1

P1CC1

3.1.0

C1CP1

2024.03.5

C1CP1

20240905

[ "PM7" ]

Phosphetethene HR=WHSMC03 H=28.4 HR=WHSMC03

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 15, 6, 6, 1, 1, 1, 1, 1 ]

[ "P", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.9341000318527222, 0, 0, 1.333299994468689, 0, 1.4036999940872192, -0.3343000113964081, -1.4589999914169312, -0.14259999990463257, 2.5011000633239746, -0.8748000264167786, -0.3513000011444092, 1.430299997329712, 0.9117000102996826, 2.0223000049591064, 2.450000047683716, 0.9110999703407288, -0.35659998655319214, 1.467900037765503, -0.8759999871253967, 2.0550999641418457 ]

[ 1, 4, 1, 1, 2, 1, 1, 3, 1, 2, 7, 1, 2, 5, 1, 2, 3, 1, 3, 6, 1, 3, 8, 1 ]

118.8256

null

WHSMC03

kJ/mol

null

104.235992

kJ/mol

MOPAC_3517/PM7_reference

Phosphine cation

3,517

1

2

[PH3+]

3.1.0

P

2024.03.5

P

20240905

[ "CHARGE=1", "PM7" ]

Phosphine cation HR=WHSMC03 H=231.0

[ 1, 2, 3, 4 ]

[ 15, 1, 1, 1 ]

[ "P", "H", "H", "H" ]

[ 0, 0, 0, 1.4400999546051025, 0, 0, -0.7200999855995178, 0, -1.2470999956130981, -0.7200000286102295, -0.003599999938160181, 1.2472000122070312 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

966.504

null

WHSMC03

kJ/mol

null

957.00632

kJ/mol

MOPAC_3518/PM7_reference

Phosphine

3,518

0

1

P

3.1.0

P

2024.03.5

P

20240905

[ "SYMMETRY", "PM7" ]

Phosphine H=1.3 HR=JANAF86 D=0.578 I=9.98 DR=NLM1967 IR=CRC

[ 1, 2, 3, 4 ]

[ 1, 15, 1, 1 ]

[ "H", "P", "H", "H" ]

[ 0, 0, 0, 1.4993000030517578, 0, 0, 1.7717000246047974, 0, 1.4744000434875488, 1.7717000246047974, -1.437600016593933, -0.3271999955177307 ]

[ 1, 2, 1, 2, 4, 1, 2, 3, 1 ]

5.4392

null

JANAF86

kJ/mol

9.98

null

CRC

eV

null

0.578

NLM1967

D

-14.045688

kJ/mol

MOPAC_3519/PM7_reference

Phosphinidene

3,519

0

3

[PH]

3.1.0

[PH-2]

2024.03.5

[PH]

20240905

[ "UHF", "TRIPLET", "PM7" ]

Phosphinidene HR=JANAF86 H=60.6

[ 1, 2 ]

[ 15, 1 ]

[ "P", "H" ]

[ 0, 0, 0, 1.5407999753952026, 0, 0 ]

[ 1, 2, 1 ]

253.5504

null

JANAF86

kJ/mol

null

262.48324

kJ/mol

MOPAC_3520/PM7_reference

Phosphino

3,520

0

2

[PH2]

3.1.0

[PH2-]

2024.03.5

[PH2]

20240905

[ "SYMMETRY", "PM7" ]

Phosphino HR=JANAF86 H=30.1

[ 1, 2, 3 ]

[ 1, 15, 1 ]

[ "H", "P", "H" ]

[ 0, 0, 0, 1.5217000246047974, 0, 0, 1.7516000270843506, 0, 1.5042999982833862 ]

[ 1, 2, 1, 2, 3, 1 ]

125.9384

null

JANAF86

kJ/mol

null

157.071544

kJ/mol

MOPAC_3521/PM7_reference

Phosphorus bromide

3,521

0

1

[P]Br

3.1.0

[P-2]Br

2024.03.5

[P]Br

20240905

[ "OPEN(2,3)", "PM7" ]

Phosphorus bromide H=43 HR=JANAF

[ 1, 2 ]

[ 15, 35 ]

[ "P", "Br" ]

[ 0, 0, 0, 2.1440999507904053, 0, 0 ]

[ 1, 2, 1 ]

179.912

null

JANAF

kJ/mol

null

193.116704

kJ/mol

MOPAC_3522/PM7_reference

Phosphorus chloride

3,522

0

1

[P]Cl

3.1.0

[P-2]Cl

2024.03.5

[P]Cl

20240905

[ "UHF", "PM7" ]

Phosphorus chloride H=25.6 HR=WHSMC03

[ 1, 2 ]

[ 15, 17 ]

[ "P", "Cl" ]

[ 0, 0, 0, 1.8937000036239624, 0, 0 ]

[ 1, 2, 1 ]

107.1104

null

WHSMC03

kJ/mol

null

200.26716

kJ/mol

MOPAC_3523/PM7_reference

Phosphorus dichloride

3,523

0

2

Cl[P]Cl

3.1.0

Cl[P-]Cl

2024.03.5

[P](Cl)Cl

20240905

[ "UHF", "PM7" ]

Phosphorus dichloride H=-21.3 HR=WHSMC03

[ 1, 2, 3 ]

[ 15, 17, 17 ]

[ "P", "Cl", "Cl" ]

[ 0, 0, 0, 1.9422999620437622, 0, 0, -0.5189999938011169, 0, -1.8722000122070312 ]

[ 1, 3, 1, 1, 2, 1 ]

-89.1192

null

WHSMC03

kJ/mol

null

-69.278672

kJ/mol

MOPAC_3524/PM7_reference

Phosphorus difluoride

3,524

0

2

F[P]F

3.1.0

F[P-]F

2024.03.5

F[P]F

20240905

[ "UHF", "PM7" ]

Phosphorus difluoride H=-114.4 HR=WHSMC03

[ 1, 2, 3 ]

[ 15, 9, 9 ]

[ "P", "F", "F" ]

[ 0, 0, 0, 1.5751999616622925, 0, 0, -0.1981000006198883, 0, -1.5627000331878662 ]

[ 1, 3, 1, 1, 2, 1 ]

-478.6496

null

WHSMC03

kJ/mol

null

-517.552432

kJ/mol

MOPAC_3525/PM7_reference

Phosphorus dioxide

3,525

0

2

[O]P=O

3.1.0

O=P[O-]

2024.03.5

O=P[O]

20240905

[ "PM7" ]

Phosphorus dioxide H=-71.0 HR=WHSMC03

[ 1, 2, 3 ]

[ 15, 8, 8 ]

[ "P", "O", "O" ]

[ 0, 0, 0, 1.455899953842163, 0, 0, -1.1243000030517578, 0, -0.925000011920929 ]

[ 1, 3, 1, 1, 2, 2 ]

-297.064

null

WHSMC03

kJ/mol

null

-330.548552

kJ/mol

MOPAC_3526/PM7_reference

Phosphorus hexafluoride, anion

3,526

-1

1

[F-][P](F)(F)(F)(F)F

3.1.0

F[P+3](F)(F)(F)(F)F

2024.03.5

FP(F)(F)(F)(F)F

20240905

[ "CHARGE=-1", "PM7" ]

Phosphorus hexafluoride, anion H=-522 HR=LM1985

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 9, 15, 9, 9, 9, 9, 9 ]

[ "F", "P", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.5856000185012817, 0, 0, 1.5857000350952148, 0, 1.5856000185012817, 3.1712000370025635, 0.0008999999845400453, -0.00009999999747378752, 1.5856000185012817, -0.00039999998989515007, -1.5856000185012817, 1.5871000289916992, -1.5856000185012817, 0.0003000000142492354, 1.5841000080108643, 1.5856000185012817, -0.0003000000142492354 ]

[ 1, 2, 1, 2, 5, 1, 2, 7, 1, 2, 4, 1, 2, 6, 1, 2, 3, 1 ]

-2,184.048

null

LM1985

kJ/mol

null

-2,108.627216

kJ/mol

MOPAC_3527/PM7_reference

Phosphorus monofluoride (triplet)

3,527

0

3

F[P]

3.1.0

F[P-2]

2024.03.5

F[P]

20240905

[ "UHF", "TRIPLET", "PM7" ]

Phosphorus monofluoride (triplet) H=-12.5 HR=WHSMC03

[ 1, 2 ]

[ 15, 9 ]

[ "P", "F" ]

[ 0, 0, 0, 1.5777000188827515, 0, 0 ]

[ 1, 2, 1 ]

-52.3

null

WHSMC03

kJ/mol

null

-80.3328

kJ/mol

MOPAC_3528/PM7_reference

Phosphorus monosulfide

3,528

0

2

[P][S]

3.1.0

[P-2][S-]

2024.03.5

[P][S]

20240905

[ "PM7" ]

Phosphorus monosulfide H=42.2 HR=WHSMC03

[ 1, 2 ]

[ 15, 16 ]

[ "P", "S" ]

[ 0, 0, 0, 1.9332000017166138, 0, 0 ]

[ 1, 2, 1 ]

176.5648

null

WHSMC03

kJ/mol

null

227.228856

kJ/mol

MOPAC_3529/PM7_reference

Phosphorus monoxide monochloride

3,529

0

1

[O][P]Cl

3.1.0

[O-][P-]Cl

2024.03.5

[O][P]Cl

20240905

[ "PM7" ]

Phosphorus monoxide monochloride H=-64.7 HR=WHSMC03

[ 1, 2, 3 ]

[ 15, 8, 17 ]

[ "P", "O", "Cl" ]

[ 0, 0, 0, 1.4915000200271606, 0, 0, -0.6233999729156494, 0, -1.813099980354309 ]

[ 1, 3, 1, 1, 2, 1 ]

-270.7048

null

WHSMC03

kJ/mol

null

-236.956656

kJ/mol

MOPAC_3530/PM7_reference

Phosphorus nitride

3,530

0

1

N#P

3.1.0

N#P

2024.03.5

N#P

20240905

[ "FIELD=(0.01,0.02,0.03)", "PULAY", "UHF", "PM7" ]

Phosphorus nitride H=42.8 HR=WHSMC03 D=1.88 DR=WHSMC03

[ 1, 2 ]

[ 15, 7 ]

[ "P", "N" ]

[ 0, 0, 0, 1.472599983215332, 0, 0 ]

[ 1, 2, 3 ]

179.0752

null

WHSMC03

kJ/mol

null

1.88

WHSMC03

D

254.843256

kJ/mol

MOPAC_3531/PM7_reference

Phosphorus oxide

3,531

0

2

O=[P]

3.1.0

O=[P-]

2024.03.5

O=[P]

20240905

[ "UHF", "PM7" ]

Phosphorus oxide H=-5.6 HR=WHSMC03

[ 1, 2 ]

[ 15, 8 ]

[ "P", "O" ]

[ 0, 0, 0, 1.4917999505996704, 0, 0 ]

[ 1, 2, 2 ]

-23.4304

null

WHSMC03

kJ/mol

null

13.602184

kJ/mol

MOPAC_3532/PM7_reference

Phosphorus oxybromide

3,532

0

1

BrP(=O)(Br)Br

3.1.0

O=[P+2](Br)(Br)Br

2024.03.5

O=P(Br)(Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Phosphorus oxybromide H=-97.0 HR=JANAF86

[ 1, 2, 3, 4, 5 ]

[ 8, 15, 35, 35, 35 ]

[ "O", "P", "Br", "Br", "Br" ]

[ 0, 0, 0, 1.4580999612808228, 0, 0, 2.337399959564209, 0, 1.9759999513626099, 2.337399959564209, -1.711300015449524, -0.9879999756813049, 2.337399959564209, 1.711300015449524, -0.9879999756813049 ]

[ 1, 2, 2, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]

-405.848

null

JANAF86

kJ/mol

null

-413.722288

kJ/mol

MOPAC_3533/PM7_reference

Phosphorus oxychloride

3,533

0

1

ClP(=O)(Cl)Cl

3.1.0

O=[P+2](Cl)(Cl)Cl

2024.03.5

O=P(Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Phosphorus oxychloride H=-132.8 HR=WEPS1982 I=11.85 IR=LLNBS82 S=77.80 CP=20.29

[ 1, 2, 3, 4, 5 ]

[ 8, 15, 17, 17, 17 ]

[ "O", "P", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.464900016784668, 0, 0, 2.1819000244140625, 0, 1.7347999811172485, 2.1819000244140625, -1.5023000240325928, -0.8673999905586243, 2.1819000244140625, 1.5023000240325928, -0.8673999905586243 ]

[ 1, 2, 2, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]

-555.6352

null

WEPS1982

kJ/mol

11.85

null

LLNBS82

eV

325.5152

J/mol/K

84.89336

J/mol/K

null

-542.928392

kJ/mol

MOPAC_3534/PM7_reference

Phosphorus oxyfluoride

3,534

0

1

FP(=O)(F)F

3.1.0

O=[P+2](F)(F)F

2024.03.5

O=P(F)(F)F

20240905

[ "SYMMETRY", "PM7" ]

Phosphorus oxyfluoride H=-289.5 HR=WEPS1982 D=1.76 I=12.77 IR=LLNBS82 DR=NLM1967 S=68.21 CP=16.44

[ 1, 2, 3, 4, 5 ]

[ 9, 15, 9, 9, 8 ]

[ "F", "P", "F", "F", "O" ]

[ 0, 0, 0, 1.5262000560760498, 0, 0, 1.7745000123977661, 0, 1.5059000253677368, 1.7745000123977661, -1.4771000146865845, -0.2930000126361847, 2.208400011062622, 0.9706000089645386, -0.7998999953269958 ]

[ 1, 2, 1, 2, 5, 2, 2, 4, 1, 2, 3, 1 ]

-1,211.268

null

WEPS1982

kJ/mol

12.77

null

LLNBS82

eV

285.39064

J/mol/K

68.78496

J/mol/K

1.76

NLM1967

D

-1,227.037496

kJ/mol

MOPAC_3535/PM7_reference

Phosphorus pentachloride

3,535

0

1

ClP(Cl)(Cl)(Cl)Cl

3.1.0

Cl[P+2](Cl)(Cl)(Cl)Cl

2024.03.5

P(Cl)(Cl)(Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Phosphorus pentachloride H=-86.1,1 I=10.8 IR=LLNBS82 HR=JANAF86 87.11 CP=26.96

[ 1, 2, 3, 4, 5, 6 ]

[ 15, 17, 17, 17, 17, 17 ]

[ "P", "Cl", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 2.1510000228881836, 0, 0, 0, 0, -1.8845000267028809, -2.1510000228881836, 0, 0, 0, 1.6319999694824219, 0.9422000050544739, 0, -1.6319999694824219, 0.9422000050544739 ]

[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 6, 1, 1, 5, 1 ]

-360.2424

4.184

JANAF86

kJ/mol

10.8

null

LLNBS82

eV

null

112.80064

J/mol/K

null

-270.165064

kJ/mol

MOPAC_3536/PM7_reference

Phosphorus pentafluoride

3,536

0

1

FP(F)(F)(F)F

3.1.0

F[P+2](F)(F)(F)F

2024.03.5

FP(F)(F)(F)F

20240905

[ "SYMMETRY", "PM7" ]

Phosphorus pentafluoride H=-381.1 HR=JANAF86

[ 1, 2, 3, 4, 5, 6 ]

[ 15, 9, 9, 9, 9, 9 ]

[ "P", "F", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.554800033569336, 0, 0, 0, 0, -1.5360000133514404, -1.554800033569336, 0, 0, 0, 1.330199956893921, 0.7680000066757202, 0, -1.330199956893921, 0.7680000066757202 ]

[ 1, 3, 1, 1, 4, 1, 1, 2, 1, 1, 6, 1, 1, 5, 1 ]

-1,594.5224

null

JANAF86

kJ/mol

null

-1,551.218

kJ/mol

MOPAC_3537/PM7_reference

Phosphorus pentoxide

3,537

0

1

O=P12OP3(=O)OP(=O)(O2)OP(=O)(O1)O3

3.1.0

O=[P+2]12O[P+2]3(=O)O[P+2](=O)(O1)O[P+2](=O)(O2)O3

2024.03.5

O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3

20240905

[ "PM7" ]

Phosphorus pentoxide H=-694.1 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ]

[ 8, 15, 8, 8, 8, 8, 8, 15, 15, 15, 8, 8, 8, 8 ]

[ "O", "P", "O", "O", "O", "O", "O", "P", "P", "P", "O", "O", "O", "O" ]

[ 0, 0, 0, 1.6330000162124634, 0, 0, 2.0464999675750732, 0, 1.5791000127792358, 1.8690999746322632, 2.5703999996185303, 1.8071000576019287, -0.17399999499320984, 2.5683999061584473, 0.23100000619888306, 2.045799970626831, 1.4872000217437744, -0.5329999923706055, -0.17350000143051147, 1.0815000534057617, 2.3408000469207764, -0.7781000137329102, 1.1734999418258667, 0.8267999887466431, 1.4443000555038452, 1.174399971961975, 2.5411999225616455, 1.443600058555603, 2.789299964904785, 0.24650000035762787, 2.2123000621795654, -1.0714000463485718, -0.7567999958992004, -2.2076001167297363, 1.0820000171661377, 0.7633000016212463, 1.86899995803833, 1.0821000337600708, 3.907599925994873, 1.8638999462127686, 4.045199871063232, -0.30309998989105225 ]

[ 1, 2, 1, 1, 8, 1, 2, 11, 2, 2, 6, 1, 2, 3, 1, 3, 9, 1, 4, 10, 1, 4, 9, 1, 5, 10, 1, 5, 8, 1, 6, 10, 1, 7, 8, 1, 7, 9, 1, 8, 12, 2, 9, 13, 2, 10, 14, 2 ]

-2,904.1144

null

NIST

kJ/mol

null

-2,721.047664

kJ/mol

MOPAC_3538/PM7_reference

Phosphorus sulfide

3,538

0

2

[P][S]

3.1.0

[P-2][S-]

2024.03.5

[P][S]

20240905

[ "PM7" ]

Phosphorus sulfide I=9.0 IR=LLNBS82

[ 1, 2 ]

[ 16, 15 ]

[ "S", "P" ]

[ 0, 0, 0, 1.9332000017166138, 0, 0 ]

[ 1, 2, 1 ]

null

9

null

LLNBS82

eV

null

227.228856

kJ/mol

MOPAC_3539/PM7_reference

Phosphorus tetrachloride

3,539

0

2

Cl[P](Cl)(Cl)Cl

3.1.0

Cl[P+](Cl)(Cl)Cl

2024.03.5

[P](Cl)(Cl)(Cl)Cl

20240905

[ "UHF", "PM7" ]

Phosphorus tetrachloride H=-55.9 HR=WHSMC03

[ 1, 2, 3, 4, 5 ]

[ 15, 17, 17, 17, 17 ]

[ "P", "Cl", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.9757000207901, 0, 0, -0.6589999794960022, 0, -1.8625999689102173, -0.6588000059127808, 1.6126999855041504, 0.9319000244140625, -0.6583999991416931, -1.6133999824523926, 0.9309999942779541 ]

[ 1, 3, 1, 1, 2, 1, 1, 5, 1, 1, 4, 1 ]

-233.8856

null

WHSMC03

kJ/mol

null

-249.153016

kJ/mol

MOPAC_3540/PM7_reference

Phosphorus tetrafluoride, anion

3,540

-1

1

F[P-](F)(F)F

3.1.0

F[P+](F)(F)F

2024.03.5

F[P](F)(F)F

20240905

[ "CHARGE=-1", "PM7" ]

Phosphorus tetrafluoride, anion H=-325.0 HR=WHSMC03

[ 1, 2, 3, 4, 5 ]

[ 15, 9, 9, 9, 9 ]

[ "P", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.6360000371932983, 0, 0, 0.1826999932527542, 0, -1.5995999574661255, -0.7957000136375427, 1.4023000001907349, -0.27390000224113464, -0.7893000245094299, -1.4057999849319458, -0.2720000147819519 ]

[ 1, 3, 1, 1, 4, 1, 1, 5, 1, 1, 2, 1 ]

-1,359.8

null

WHSMC03

kJ/mol

null

-1,507.449176

kJ/mol

MOPAC_3541/PM7_reference

Phosphorus tetrafluoride

3,541

0

2

F[P](F)(F)F

3.1.0

F[P+](F)(F)F

2024.03.5

F[P](F)(F)F

20240905

[ "UHF", "PM7" ]

Phosphorus tetrafluoride H=-287.9 HR=WHSMC03

[ 1, 2, 3, 4, 5 ]

[ 15, 9, 9, 9, 9 ]

[ "P", "F", "F", "F", "F" ]

[ 0, 0, 0, 1.5642000436782837, 0, 0, -0.5450000166893005, 0, -1.4661999940872192, -0.5389000177383423, 1.2696000337600708, 0.7365999817848206, -0.5250999927520752, -1.2723000049591064, 0.7418000102043152 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1, 1, 5, 1 ]

-1,204.5736

null

WHSMC03

kJ/mol

null

-1,194.690992

kJ/mol

MOPAC_3542/PM7_reference

Phosphorus thiobromide

3,542

0

1

[S][P](Br)(Br)Br

3.1.0

[S-][P+](Br)(Br)Br

2024.03.5

[P]([S])(Br)(Br)Br

20240905

[ "SYMMETRY", "PM7" ]

Phosphorus thiobromide H=-67.2 HR=JANAF86

[ 1, 2, 3, 4, 5 ]

[ 16, 15, 35, 35, 35 ]

[ "S", "P", "Br", "Br", "Br" ]

[ 0, 0, 0, 1.8939000368118286, 0, 0, 2.878499984741211, 0, 1.9573999643325806, 2.878499984741211, -1.695199966430664, -0.9786999821662903, 2.878499984741211, 1.695199966430664, -0.9786999821662903 ]

[ 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]

-281.1648

null

JANAF86

kJ/mol

null

-194.120864

kJ/mol

MOPAC_3543/PM7_reference

Phosphorus thiochloride

3,543

0

1

[S][P](Cl)(Cl)Cl

3.1.0

[S-][P+](Cl)(Cl)Cl

2024.03.5

[P]([S])(Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Phosphorus thiochloride H=-69.5 HR=WHSMC03

[ 1, 2, 3, 4, 5 ]

[ 16, 15, 17, 17, 17 ]

[ "S", "P", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.9241000413894653, 0, 0, 2.746500015258789, 0, 1.7243000268936157, 2.746500015258789, -1.493299961090088, -0.8622000217437744, 2.746500015258789, 1.493299961090088, -0.8622000217437744 ]

[ 1, 2, 1, 2, 4, 1, 2, 5, 1, 2, 3, 1 ]

-290.788

null

WHSMC03

kJ/mol

null

-286.281832

kJ/mol

MOPAC_3544/PM7_reference

Phosphorus tribromide

3,544

0

1

BrP(Br)Br

3.1.0

BrP(Br)Br

2024.03.5

P(Br)(Br)Br

20240905

[ "SHIFT=50", "PM7" ]

Phosphorus tribromide H=-34.9 HR=JANAF86 I=10.0 IR=LLNBS82

[ 1, 2, 3, 4 ]

[ 35, 15, 35, 35 ]

[ "Br", "P", "Br", "Br" ]

[ 0, 0, 0, 2.23799991607666, 0, 0, 2.7327001094818115, 0, 2.1844000816345215, 2.732300043106079, 2.0977001190185547, -0.6097000241279602 ]

[ 1, 2, 1, 2, 4, 1, 2, 3, 1 ]

-146.0216

null

JANAF86

kJ/mol

10

null

LLNBS82

eV

null

-147.13036

kJ/mol

MOPAC_3545/PM7_reference

Phosphorus trichloride (+)

3,545

1

2

Cl[P+](Cl)Cl

3.1.0

ClP(Cl)Cl

2024.03.5

P(Cl)(Cl)Cl

20240905

[ "CHARGE=1", "PM7" ]

Phosphorus trichloride (+) HR=WHSMC03 H=161.3

[ 1, 2, 3, 4 ]

[ 15, 17, 17, 17 ]

[ "P", "Cl", "Cl", "Cl" ]

[ 0, 0, 0, 1.8553999662399292, 0, 0, -0.7735000252723694, 0, -1.6866999864578247, -0.7730000019073486, -1.1789000034332275, 1.2065000534057617 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

674.8792

null

WHSMC03

kJ/mol

null

633.901104

kJ/mol

MOPAC_3546/PM7_reference

Phosphorus trichloride

3,546

0

1

ClP(Cl)Cl

3.1.0

ClP(Cl)Cl

2024.03.5

P(Cl)(Cl)Cl

20240905

[ "SYMMETRY", "PM7" ]

Phosphorus trichloride H=-69.0 HR=JANAF86 I=10.5 IR=LLNBS82 S=74.52 CP=17.16

[ 1, 2, 3, 4 ]

[ 17, 15, 17, 17 ]

[ "Cl", "P", "Cl", "Cl" ]

[ 0, 0, 0, 1.9735000133514404, 0, 0, 2.399899959564209, 0, 1.926900029182434, 2.399899959564209, 1.8523000478744507, -0.5307999849319458 ]

[ 1, 2, 1, 2, 4, 1, 2, 3, 1 ]

-288.696

null

JANAF86

kJ/mol

10.5

null

LLNBS82

eV

311.79168

J/mol/K

71.79744

J/mol/K

null

-266.1024

kJ/mol

MOPAC_3547/PM7_reference

Phosphorus trifluoride-Borane

3,547

0

1

FP(F)F.B

3.1.0

B.FP(F)F

2024.03.5

B.FP(F)F

20240905

[ "SYMMETRY", "PM7" ]

Phosphorus trifluoride-Borane H=-204.1 HR=WEPS1982 HWT=0.5

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 15, 5, 1, 1, 1, 9, 9, 9 ]

[ "P", "B", "H", "H", "H", "F", "F", "F" ]

[ 0, 0, 0, 5.552999973297119, 0, 0, 5.547900199890137, 0, 1.1678999662399292, 5.547900199890137, -1.0115000009536743, -0.5839999914169312, 5.547900199890137, 1.0115000009536743, -0.5839999914169312, -0.794700026512146, 1.1763999462127686, 0.6791999936103821, -0.794700026512146, 0, -1.3583999872207642, -0.794700026512146, -1.1763999462127686, 0.6791999936103821 ]

[ 1, 7, 1, 1, 6, 1, 1, 8, 1, 2, 5, 1, 2, 4, 1, 2, 3, 1 ]

-853.9544

null

WEPS1982

kJ/mol

null

-898.936584

kJ/mol

MOPAC_3548/PM7_reference

Phosphorus trifluoride

3,548

0

1

FP(F)F

3.1.0

FP(F)F

2024.03.5

FP(F)F

20240905

[ "SYMMETRY", "PM7" ]

Phosphorus trifluoride H=-229.0 HR=JANAF86 D=1.03 I=9.71 IR=CRC DR=NLM1967 S=65.27 CP=14.02

[ 1, 2, 3, 4 ]

[ 9, 15, 9, 9 ]

[ "F", "P", "F", "F" ]

[ 0, 0, 0, 1.573799967765808, 0, 0, 1.7539000511169434, 0, 1.5635000467300415, 1.7539000511169434, 1.5503000020980835, -0.20250000059604645 ]

[ 1, 2, 1, 2, 4, 1, 2, 3, 1 ]

-958.136

null

JANAF86

kJ/mol

9.71

null

CRC

eV

273.08968

J/mol/K

58.65968

J/mol/K

1.03

NLM1967

D

-997.009544

kJ/mol

MOPAC_3549/PM7_reference

Phosphorus trioxide

3,549

0

1

O1P2OP3OP1OP(O2)O3

3.1.0

O1P2OP3OP1OP(O2)O3

2024.03.5

O1P2OP3OP1OP(O2)O3

20240905

[ "SYMMETRY", "PM7" ]

Phosphorus trioxide H=-375.5 HR=PP1989

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 8, 8, 8, 8, 8, 8, 15, 15, 15, 15 ]

[ "O", "O", "O", "O", "O", "O", "P", "P", "P", "P" ]

[ 0, 0, 0, 1.8365000486373901, 1.8365000486373901, 0, 3.673099994659424, 0, 0, 1.8365000486373901, -1.8365000486373901, 0, 1.8365000486373901, 0, 1.8365000486373901, 1.8365000486373901, 0, -1.8365000486373901, 0.7986000180244446, 1.0377000570297241, 1.037500023841858, 0.7997999787330627, -1.038100004196167, -1.0383000373840332, 2.874799966812134, 1.0369999408721924, -1.0378999710083008, 2.874500036239624, -1.038100004196167, 1.0370999574661255 ]

[ 1, 8, 1, 2, 9, 1, 2, 7, 1, 3, 9, 1, 3, 10, 1, 4, 8, 1, 5, 10, 1, 5, 7, 1, 7, 1, 1, 8, 6, 1, 9, 6, 1, 10, 4, 1 ]

-1,571.092

null

PP1989

kJ/mol

null

-1,756.794656

kJ/mol

MOPAC_3550/PM7_reference

Phosphorus, atom

3,550

0

2

[P]

3.1.0

[P-3]

2024.03.5

[P]

20240905

[ "OPEN(5,4)", "MECI", "PM7" ]

Phosphorus, atom HR=CRC H=75.57

[ 1 ]

[ 15 ]

[ "P" ]

[ 0, 0, 0 ]

[]

316.18488

null

CRC

kJ/mol

null

316.18488

kJ/mol

MOPAC_3551/PM7_reference

Phosphorus, cation

3,551

1

[P+]

3.1.0

[P-3]

2024.03.5

[P]

20240905

[ "OPEN(2,3)", "MECI", "CHARGE=1", "PM7" ]

Phosphorus, cation HR=NIST H=317.93

[ 1 ]

[ 15 ]

[ "P" ]

[ 0, 0, 0 ]

[]

1,330.21912

null

NIST

kJ/mol

null

1,374.000496

kJ/mol

MOPAC_3552/PM7_reference

Phosphorus, dimer

3,552

0

1

P#P

3.1.0

P#P

2024.03.5

P#P

20240905

[ "PM7" ]

Phosphorus, dimer H=35.4 HR=WHSMC03

[ 1, 2 ]

[ 15, 15 ]

[ "P", "P" ]

[ 0, 0, 0, 1.8756999969482422, 0, 0 ]

[ 1, 2, 3 ]

148.1136

null

WHSMC03

kJ/mol

null

8.280136

kJ/mol

MOPAC_3553/PM7_reference

Phosphorus, tetramer

3,553

0

1

P12P3P1P23

3.1.0

p12p3p1p23

2024.03.5

P12P3P1P23

20240905

[ "PM7" ]

Phosphorus, tetramer H=14.1 HR=WHSMC03

[ 1, 2, 3, 4 ]

[ 15, 15, 15, 15 ]

[ "P", "P", "P", "P" ]

[ 0, 0, 0, 2.3262999057769775, 0, 0, 1.162600040435791, 0, 2.0171000957489014, 1.1638000011444092, -1.9011000394821167, 0.6741999983787537 ]

[ 1, 2, 1, 1, 4, 1, 1, 3, 1, 2, 4, 1, 2, 3, 1, 3, 4, 1 ]

58.9944

null

WHSMC03

kJ/mol

null

96.696424

kJ/mol

MOPAC_3554/PM7_reference

Phthalazine

3,554

0

1

c1ccc2c(c1)cnnc2

3.1.0

c1ccc2cnncc2c1

2024.03.5

C1=CC2=C(C=C1)C=NN=C2

20240905

[ "PM7" ]

Phthalazine H=78.85 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 6, 6, 6, 6, 6, 6, 6, 7, 7, 6, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "C", "C", "N", "N", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.373900055885315, 0, 0, 2.094599962234497, 0, 1.2199000120162964, 1.4327000379562378, 0.00039999998989515007, 2.423799991607666, 0.017400000244379044, 0.0010999999940395355, 2.444499969482422, -0.7002999782562256, 0.0008999999845400453, 1.2301000356674194, -2.129199981689453, 0.0017000000225380063, 1.3255000114440918, -2.7558999061584473, 0.002400000113993883, 2.4974000453948975, -2.0840001106262207, 0.0024999999441206455, 3.634000062942505, -0.7552000284194946, 0.0017999999690800905, 3.6505000591278076, -0.5634999871253967, -0.0003000000142492354, -0.9326000213623047, 1.9294999837875366, -0.00019999999494757503, -0.9383999705314636, 3.184799909591675, -0.0003000000142492354, 1.1855000257492065, 1.9782999753952026, 0.0003000000142492354, 3.367000102996826, -2.754199981689453, 0.0015999999595806003, 0.42660000920295715, -0.2694000005722046, 0.0019000000320374966, 4.631700038909912 ]

[ 1, 11, 1, 1, 2, 2, 1, 6, 1, 2, 12, 1, 2, 3, 1, 3, 13, 1, 3, 4, 2, 4, 5, 1, 4, 14, 1, 5, 6, 2, 5, 10, 1, 6, 7, 1, 7, 15, 1, 7, 8, 2, 8, 9, 1, 9, 10, 2, 10, 16, 1 ]

329.9084

null

NIST

kJ/mol

null

290.394704

kJ/mol

MOPAC_3555/PM7_reference

pi-Allyl palladium chloride dimer

3,555

0

1

C1[CH]C[Pd]1.C1[CH]C[Pd]1.[Cl].[Cl]

3.1.0

[CH-]1C[Pd]C1.[CH-]1C[Pd]C1.[Cl-].[Cl-]

2024.03.5

C1[CH]C[Pd]1.C1[CH]C[Pd]1.[Cl].[Cl]

20240905

[ "PULAY", "SHIFT=80", "PM7" ]

pi-Allyl palladium chloride dimer HR=NIST H=4.4

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 ]

[ 46, 46, 17, 17, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Pd", "Pd", "Cl", "Cl", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.4049999713897705, 0, 0, 1.2036999464035034, 0, -1.9318000078201294, 1.2008999586105347, 0.0007999999797903001, 1.9318000078201294, -1.7818000316619873, 0.29019999504089355, -1.1971999406814575, -2.233599901199341, -0.27230000495910645, -0.00419999985024333, -1.7847000360488892, 0.2743000090122223, 1.197700023651123, 4.1869001388549805, -0.29190000891685486, 1.1979000568389893, 4.638999938964844, 0.2703999876976013, 0.004999999888241291, 4.188600063323975, -0.27619999647140503, -1.1969000101089478, -2.04259991645813, -0.11760000139474869, -2.1624999046325684, -1.4551000595092773, 1.3384000062942505, -1.2337000370025635, -2.7983999252319336, -1.2096999883651733, -0.011099999770522118, -1.4688999652862549, 1.3248000144958496, 1.2522000074386597, -2.0406999588012695, -0.1509999930858612, 2.156399965286255, 3.858599901199341, -1.3395999670028687, 1.2342000007629395, 4.4496002197265625, 0.11410000175237656, 2.1635000705718994, 5.204400062561035, 1.207200050354004, 0.010400000028312206, 4.4481000900268555, 0.14920000731945038, -2.154599905014038, 3.8701000213623047, -1.326200008392334, -1.2479000091552734 ]

[ 1, 5, 1, 1, 7, 1, 2, 10, 1, 2, 8, 1, 5, 11, 1, 5, 12, 1, 5, 6, 1, 6, 13, 1, 6, 7, 1, 7, 14, 1, 7, 15, 1, 8, 9, 1, 8, 16, 1, 8, 17, 1, 9, 10, 1, 9, 18, 1, 10, 19, 1, 10, 20, 1 ]

18.4096

null

NIST

kJ/mol

null

179.794848

kJ/mol

MOPAC_3556/PM7_reference

Piperazine

3,556

0

1

N1CCNCC1

3.1.0

C1CNCCN1

2024.03.5

C1CNCCN1

20240905

[ "PM7" ]

Piperazine H=6.0 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 ]

[ 7, 6, 6, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "N", "C", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.476099967956543, 0, 0, 2.072499990463257, 0, 1.4305000305175781, 1.542099952697754, 1.1619000434875488, 2.17930006980896, 0.06239999830722809, 1.1546000242233276, 2.2360000610351562, -0.49950000643730164, 1.141700029373169, 0.7914000153541565, -0.36309999227523804, -0.8787999749183655, 0.3652999997138977, 1.8186999559402466, 0.9082000255584717, -0.5462999939918518, 1.835800051689148, -0.8787999749183655, -0.5716000199317932, 3.176500082015991, 0.1120000034570694, 1.373900055885315, 1.8639999628067017, -0.9684000015258789, 1.9292999505996704, 1.9354000091552734, 1.1923999786376953, 3.118299961090088, -0.2578999996185303, 2.0845999717712402, 2.7525999546051025, -0.34549999237060547, 0.2989000082015991, 2.811300039291382, -1.607200026512146, 1.1124999523162842, 0.8051999807357788, -0.20239999890327454, 2.0790998935699463, 0.2687000036239624 ]

[ 1, 2, 1, 1, 7, 1, 1, 6, 1, 2, 9, 1, 2, 8, 1, 2, 3, 1, 3, 10, 1, 3, 11, 1, 3, 4, 1, 4, 5, 1, 4, 12, 1, 5, 6, 1, 5, 13, 1, 5, 14, 1, 6, 16, 1, 6, 15, 1 ]

25.104

null

NIST

kJ/mol

null

21.79864

kJ/mol

MOPAC_3557/PM7_reference

Piperidine tungsten(VI) pentacarbonyl

3,557

0

1

[O][C][W]([NH]1CCCCC1)([C][O])([C][O])([C][O])[C][O]

3.1.0

[O-][C-2][W]([C-2][O-])([C-2][O-])([C-2][O-])([C-2][O-])[NH+]1CCCCC1

2024.03.5

C1CC[NH](CC1)[W]([C][O])([C][O])([C][O])([C][O])[C][O]

20240905

[ "SHIFT=20", "PULAY", "PM7" ]

Piperidine tungsten(VI) pentacarbonyl H=-194.8 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28 ]

[ 74, 7, 6, 6, 6, 6, 6, 6, 8, 8, 8, 8, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "W", "N", "C", "C", "C", "C", "C", "C", "O", "O", "O", "O", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.4565999507904053, 0, 0, 0.09149999916553497, 0, -2.067199945449829, 0.06310000270605087, -0.08309999853372574, 2.065700054168701, -2.0376999378204346, 0.18690000474452972, -0.015399999916553497, -0.1096000000834465, -2.0664000511169434, -0.030300000682473183, 0.24770000576972961, 2.052999973297119, 0.04600000008940697, 3.0897998809814453, -0.6032999753952026, -1.2165000438690186, 0.06040000170469284, -0.13330000638961792, 3.2214999198913574, -3.194000005722046, 0.28999999165534973, -0.0210999995470047, -0.23600000143051147, -3.216900110244751, -0.04050000011920929, 0.37119999527931213, 3.202699899673462, 0.07590000331401825, 0.10819999873638153, -0.007600000128149986, -3.22379994392395, 2.9916999340057373, -2.133500099182129, -1.2200000286102295, 3.621500015258789, -2.718899965286255, 0.04690000042319298, 2.9628000259399414, -2.09879994392395, 1.282099962234497, 3.073899984359741, -0.5701000094413757, 1.240399956703186, 4.157899856567383, -0.30379998683929443, -1.291200041770935, 3.4941000938415527, -2.5362000465393066, -2.1203999519348145, 3.5016000270843506, -3.819700002670288, 0.06080000102519989, 3.436500072479248, -2.482599973678589, 2.2056000232696533, 2.559799909591675, -0.12129999697208405, 2.1203999519348145, 2.5815999507904053, -0.18359999358654022, -2.1142001152038574, 1.9349000453948975, -2.4563000202178955, -1.305400013923645, 4.712900161743164, -2.540800094604492, 0.057500001043081284, 1.9004000425338745, -2.410099983215332, 1.3456000089645386, 4.1433000564575195, -0.27730000019073486, 1.3178999423980713, 2.669100046157837, 1.010200023651123, -0.012799999676644802 ]

[ 1, 3, 1, 1, 6, 1, 1, 5, 1, 1, 2, 1, 1, 7, 1, 1, 4, 1, 2, 8, 1, 2, 28, 1, 2, 17, 1, 3, 13, 1, 4, 9, 1, 5, 10, 1, 6, 11, 1, 7, 12, 1, 8, 23, 1, 8, 18, 1, 8, 14, 1, 14, 19, 1, 14, 24, 1, 14, 15, 1, 15, 25, 1, 15, 20, 1, 15, 16, 1, 16, 17, 1, 16, 26, 1, 16, 21, 1, 17, 27, 1, 17, 22, 1 ]

-815.0432

null

NIST

kJ/mol

null

-747.023912

kJ/mol

MOPAC_3558/PM7_reference

Piperidine

3,558

0

1

C1CCCNC1

3.1.0

C1CCNCC1

2024.03.5

C1CCNCC1

20240905

[ "PM7" ]

Piperidine H=-11.3 HR=G3-99

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 6, 6, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.542199969291687, 0, 0, 2.069700002670288, 0, 1.4404000043869019, 1.4632999897003174, 1.156999945640564, 2.2446000576019287, -0.07599999755620956, 1.1190999746322632, 2.1577999591827393, -0.5794000029563904, 1.121000051498413, 0.7688000202178955, -0.38350000977516174, -0.9496999979019165, 0.43320000171661377, -0.3905999958515167, 0.05420000106096268, -1.0379999876022339, 1.920699954032898, 0.8840000033378601, -0.5435000061988831, 1.9208999872207642, -0.880299985408783, -0.5479000210762024, 3.172600030899048, 0.07190000265836716, 1.4416999816894531, 1.827299952507019, -0.9635999798774719, 1.9279999732971191, 1.8407000303268433, 2.1224000453948975, 1.8624000549316406, 1.784500002861023, 1.1004999876022339, 3.299299955368042, -0.5194000005722046, 1.9878000020980835, 2.688800096511841, -0.4643000066280365, 0.20749999582767487, 2.6630001068115234, -0.36719998717308044, 2.0078999996185303, 0.3140000104904175 ]

[ 1, 8, 1, 1, 2, 1, 1, 7, 1, 1, 6, 1, 2, 10, 1, 2, 9, 1, 2, 3, 1, 3, 11, 1, 3, 12, 1, 3, 4, 1, 4, 13, 1, 4, 5, 1, 4, 14, 1, 5, 6, 1, 5, 16, 1, 5, 15, 1, 6, 17, 1 ]

-47.2792

null

G3-99

kJ/mol

null

-57.914928

kJ/mol

MOPAC_3559/PM7_reference

Platinum EDTA

3,559

-2

1

O=C1O[Pt-2]23OC(=O)CN(C1)CCN(CC(=O)O2)CC(=O)O3

3.1.0

O=C1CN2CCN3CC(=O)O[Pt](O1)(OC(=O)C2)OC(=O)C3

2024.03.5

C1CN2CC(=O)O[Pt]3(OC(=O)CN1CC(=O)O3)OC(=O)C2

20240905

[ "CHARGE=-2", "PM7" ]

Platinum EDTA H=-325.6 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 ]

[ 78, 7, 7, 8, 8, 8, 6, 6, 6, 6, 8, 6, 8, 1, 1, 6, 8, 6, 8, 1, 1, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Pt", "N", "N", "O", "O", "O", "C", "C", "C", "C", "O", "C", "O", "H", "H", "C", "O", "C", "O", "H", "H", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.81850004196167, 0, 0, 1.3990000486373901, 0, -2.446700096130371, 0.6983000040054321, -1.3212000131607056, 1.382599949836731, -0.9519000053405762, -1.2021000385284424, -1.3420000076293945, 0.6883000135421753, 1.2005000114440918, 1.4948999881744385, 0.5881999731063843, 0.861299991607666, -3.316699981689453, 2.8429999351501465, 0.3059999942779541, -2.487799882888794, 3.575000047683716, -0.2896000146865845, -1.2355999946594238, -0.43630000948905945, 1.6663000583648682, -2.4581000804901123, -0.8892999887466431, 2.6582000255584717, -3.0299999713897705, -0.3767000138759613, -1.7102999687194824, -2.372299909591675, -0.9578999876976013, -2.455199956893921, -3.156399965286255, 3.35479998588562, -0.0649000033736229, -3.3973000049591064, 4.61329984664917, 0.09619999676942825, -1.2258000373840332, 1.9115999937057495, -1.6715999841690063, 1.5954999923706055, 2.1807000637054443, -2.664299964904785, 2.2725000381469727, 1.8717999458312988, 1.6993999481201172, 1.5192999839782715, 2.262200117111206, 2.4351999759674072, 2.421299934387207, 2.9600000381469727, 1.4103000164031982, -2.4737000465393066, 3.6366000175476074, -1.3918999433517456, -1.3524999618530273, 2.865499973297119, 1.4257999658584595, 0.364300012588501, 1.1196000576019287, -1.4311000108718872, -2.6519999504089355, 3.1691999435424805, -0.8783000111579895, 1.123900055885315, -0.8481000065803528, 1.3233000040054321, -1.2950999736785889, 3.865799903869629, 1.7949999570846558, 0.6484000086784363, 2.50819993019104, 2.0208001136779785, -0.5073999762535095, 1.6965999603271484, -2.010200023651123, -1.8946000337600708, 1.382699966430664, -1.812600016593933, -3.6530001163482666, 3.950000047683716, -1.6188000440597534, 0.8765000104904175, 3.5408999919891357, -0.32749998569488525, 2.0123000144958496, 1.1828999519348145, 1.592900037765503, -3.891400098800659, -0.006500000134110451, 0.2962000072002411, -4.063300132751465 ]

[ 1, 5, 1, 1, 25, 1, 1, 4, 1, 1, 6, 1, 2, 9, 1, 2, 22, 1, 2, 24, 1, 3, 7, 1, 3, 23, 1, 3, 8, 1, 4, 16, 1, 5, 12, 1, 6, 18, 1, 7, 33, 1, 7, 32, 1, 7, 10, 1, 8, 14, 1, 8, 20, 1, 8, 9, 1, 9, 21, 1, 9, 15, 1, 10, 11, 2, 10, 25, 1, 12, 13, 2, 12, 23, 1, 16, 24, 1, 16, 17, 2, 18, 22, 1, 18, 19, 2, 22, 27, 1, 22, 26, 1, 23, 29, 1, 23, 28, 1, 24, 30, 1, 24, 31, 1 ]

-1,362.3104

null

PW91D

kJ/mol

null

-1,137.236304

kJ/mol

MOPAC_3560/PM7_reference

Platinum(cyclooctadiene) maleonitriledithiolato

3,560

0

1

C1CC2[CH]CCC([CH]1)[Pt]2.N#CC(=C(C#N)[S])[S]

3.1.0

N#CC([S-])=C([S-])C#N.[CH-]1CCC2[CH-]CCC1[Pt]2

2024.03.5

C1CC2[CH]CCC([CH]1)[Pt]2.C(#N)C(=C(C#N)[S])[S]

20240905

[ "PM7" ]

Platinum(cyclooctadiene) maleonitriledithiolato H=115.8 HR=PW91D

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 ]

[ 78, 16, 16, 6, 6, 6, 6, 7, 7, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "Pt", "S", "S", "C", "C", "C", "C", "N", "N", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.2792999744415283, 0, 0, 0.061000000685453415, 0, -2.277899980545044, -0.06589999794960022, -0.774399995803833, 2.0067999362945557, -0.1559000015258789, 0.6474000215530396, 2.053499937057495, -2.0088999271392822, 0.7732999920845032, 0.013799999840557575, -2.05679988861084, -0.6485999822616577, 0.10100000351667404, 5.248300075531006, -0.013000000268220901, -2.115000009536743, 2.25570011138916, 0.030400000512599945, -5.1894001960754395, 2.712100028991699, -0.0020000000949949026, -1.6974999904632568, 1.7694000005722046, 0.00860000029206276, -2.6654999256134033, 4.105199813842773, -0.007899999618530273, -1.931399941444397, 2.0406999588012695, 0.0203000009059906, -4.051700115203857, -1.4357000589370728, 1.3609000444412231, 2.4154999256134033, -2.282399892807007, 1.6931999921798706, 1.1755000352859497, -2.4514000415802, -1.3640999794006348, 1.3700000047683716, -1.2335000038146973, -1.6957999467849731, 2.2483999729156494, 0.8823999762535095, -1.2527999877929688, 2.289599895477295, 0.7299000024795532, 1.226199984550476, 2.3427999019622803, -2.023400068283081, 0.7545999884605408, 3.1333999633789062, -1.2127000093460083, 2.2948999404907227, 2.9697000980377197, -3.3608999252319336, 1.667099952697754, 1.4320000410079956, -2.09060001373291, 2.7448999881744385, 0.8723999857902527, -2.266400098800659, 1.252500057220459, -0.9413999915122986, -2.321500062942505, -1.2268999814987183, -0.7928000092506409, -3.1851999759674072, -0.7594000101089478, 1.9394999742507935, -2.998300075531006, -2.2985000610351562, 1.1313999891281128, -0.9240999817848206, -2.7469000816345215, 2.0632998943328857, -1.5181000232696533, -1.6714999675750732, 3.319999933242798 ]

[ 1, 6, 1, 1, 4, 1, 2, 10, 1, 3, 11, 1, 4, 5, 1, 4, 17, 1, 4, 18, 1, 5, 19, 1, 5, 14, 1, 6, 24, 1, 6, 7, 1, 6, 15, 1, 7, 25, 1, 7, 16, 1, 8, 12, 3, 9, 13, 3, 10, 11, 2, 10, 12, 1, 11, 13, 1, 14, 15, 1, 14, 21, 1, 14, 20, 1, 15, 23, 1, 15, 22, 1, 16, 27, 1, 16, 26, 1, 16, 17, 1, 17, 28, 1, 17, 29, 1 ]

484.5072

null

PW91D

kJ/mol

null

500.276696

kJ/mol

MOPAC_3561/PM7_reference

Platinum(I) hydride, dimer

3,561

0

3

[PtH].[PtH]

3.1.0

[Pt].[Pt]

2024.03.5

[PtH].[PtH]

20240905

[ "SHIFT=10", "PULAY", "UHF", "UHF", "TRIPLET", "PM7" ]

Platinum(I) hydride, dimer H=185.0 HR=CMM1998

[ 1, 2, 3, 4 ]

[ 78, 78, 1, 1 ]

[ "Pt", "Pt", "H", "H" ]

[ 0, 0, 0, 8.132599830627441, 0, 0, 1.2648999691009521, 0, -1.0109000205993652, 6.868000030517578, -0.03060000017285347, 1.0104000568389893 ]

[ 1, 3, 1, 2, 4, 1 ]

774.04

null

CMM1998

kJ/mol

null

720.028744

kJ/mol

MOPAC_3562/PM7_reference

Platinum(IV) oxide dibromide

3,562

0

1

[O][Pt](Br)Br

3.1.0

[O-][Pt](Br)Br

2024.03.5

[O][Pt](Br)Br

20240905

[ "PM7" ]

Platinum(IV) oxide dibromide D=1.81 DR=PW91D H=49.5 HR=PW91D

[ 1, 2, 3, 4 ]

[ 78, 8, 35, 35 ]

[ "Pt", "O", "Br", "Br" ]

[ 0, 0, 0, 1.840999960899353, 0, 0, -0.6929000020027161, 0, -2.211400032043457, -0.6898000240325928, 0.0003000000142492354, 2.212399959564209 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

207.108

null

PW91D

kJ/mol

null

1.81

PW91D

D

235.040384

kJ/mol

MOPAC_3563/PM7_reference

Platinum(IV) oxide dichloride

3,563

0

1

[O][Pt](Cl)Cl

3.1.0

[O-][Pt](Cl)Cl

2024.03.5

[O][Pt](Cl)Cl

20240905

[ "PM7" ]

Platinum(IV) oxide dichloride D=1.02 DR=PW91D H=44.6 HR=PW91D

[ 1, 2, 3, 4 ]

[ 78, 8, 17, 17 ]

[ "Pt", "O", "Cl", "Cl" ]

[ 0, 0, 0, 1.8183000087738037, 0, 0, -0.663100004196167, 0, -2.0678999423980713, -0.6644999980926514, 0.00009999999747378752, 2.0673999786376953 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

186.6064

null

PW91D

kJ/mol

null

1.02

PW91D

D

189.991256

kJ/mol

MOPAC_3564/PM7_reference

Platinum(IV) oxide difluoride

3,564

0

1

F[Pt](=O)F

3.1.0

O=[Pt](F)F

2024.03.5

O=[Pt](F)F

20240905

[ "PM7" ]

Platinum(IV) oxide difluoride D=1.72 DR=PW91D H=-0.6 HR=PW91D

[ 1, 2, 3, 4 ]

[ 78, 8, 9, 9 ]

[ "Pt", "O", "F", "F" ]

[ 0, 0, 0, 1.6806999444961548, 0, 0, -1.5357999801635742, 0, -1.0204999446868896, -1.5357999801635742, -0.035100001841783524, 1.019700050354004 ]

[ 1, 3, 1, 1, 2, 2, 1, 4, 1 ]

-2.5104

null

PW91D

kJ/mol

null

1.72

PW91D

D

-47.768728

kJ/mol

MOPAC_3565/PM7_reference

Platinum(IV) oxide diiodide

3,565

0

1

[O][Pt](I)I

3.1.0

[O-][Pt](I)I

2024.03.5

[O][Pt](I)I

20240905

[ "PM7" ]

Platinum(IV) oxide diiodide D=2.62 DR=PW91D H=64.8 HR=PW91D

[ 1, 2, 3, 4 ]

[ 78, 8, 53, 53 ]

[ "Pt", "O", "I", "I" ]

[ 0, 0, 0, 1.8756999969482422, 0, 0, -0.9235000014305115, 0, -2.3053998947143555, -0.920199990272522, 0.002199999988079071, 2.3066999912261963 ]

[ 1, 3, 1, 1, 2, 1, 1, 4, 1 ]

271.1232

null

PW91D

kJ/mol

null

2.62

PW91D

D

267.520776

kJ/mol

MOPAC_3566/PM7_reference

PNH

3,566

0

2

N=[P]

3.1.0

N=[P-]

2024.03.5

N=[P]

20240905

[ "PM7" ]

PNH H=56.6 HR=WHSMC03

[ 1, 2, 3 ]

[ 7, 15, 1 ]

[ "N", "P", "H" ]

[ 0, 0, 0, 1.5281000137329102, 0, 0, -0.8256999850273132, 0, -0.589900016784668 ]

[ 1, 3, 1, 1, 2, 2 ]

236.8144

null

WHSMC03

kJ/mol

null

233.329128

kJ/mol

MOPAC_3567/PM7_reference

PNH2 (singlet)

3,567

0

1

N[P]

3.1.0

N[P-2]

2024.03.5

N[P]

20240905

[ "UHF", "PM7" ]

PNH2 (singlet) H=48.1 HR=WHSMC03

[ 1, 2, 3, 4 ]

[ 15, 7, 1, 1 ]

[ "P", "N", "H", "H" ]

[ 0, 0, 0, 1.6606999635696411, 0, 0, 2.2441999912261963, 0, 0.8500000238418579, 2.24399995803833, 0.016499999910593033, -0.8499000072479248 ]

[ 1, 2, 1, 2, 4, 1, 2, 3, 1 ]

201.2504

null

WHSMC03

kJ/mol

null

234.237056

kJ/mol

MOPAC_3568/PM7_reference

PO(OCN)3

3,568

0

1

O=C=NP(=O)(N=C=O)N=C=O

3.1.0

O=C=N[P+2](=O)(N=C=O)N=C=O

2024.03.5

C(=NP(=O)(N=C=O)N=C=O)=O

20240905

[ "PM7" ]

PO(OCN)3 H=-161.8 HR=PWEA2003

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 15, 8, 7, 7, 7, 6, 6, 6, 8, 8, 8 ]

[ "P", "O", "N", "N", "N", "C", "C", "C", "O", "O", "O" ]

[ 0, 0, 0, 1.4398000240325928, 0, 0, -0.7006000280380249, 0, -1.5017000436782837, -0.703000009059906, -1.3008999824523926, 0.7513999938964844, -0.7117000222206116, 1.2960000038146973, 0.7520999908447266, -1.066499948501587, 0.9279000163078308, -2.2372000217437744, -0.9677000045776367, -2.439500093460083, 0.34130001068115234, -0.9660000205039978, 1.5047999620437622, 1.947100043296814, -1.4752999544143677, 1.6224000453948975, -3.0866000652313232, -1.3062000274658203, -3.5490000247955322, 0.18170000612735748, -1.2963000535964966, 1.916200041770935, 2.9921998977661133 ]

[ 1, 3, 1, 1, 2, 2, 1, 4, 1, 1, 5, 1, 3, 6, 2, 4, 7, 2, 5, 8, 2, 6, 9, 2, 7, 10, 2, 8, 11, 2 ]

-676.9712

null

PWEA2003

kJ/mol

null

-779.173768

kJ/mol

MOPAC_3569/PM7_reference

Potassium bromide, dimer

3,569

0

1

[K]Br.[K].[Br]

3.1.0

Br.[KH].[K]Br

2024.03.5

[K].[K]Br.[Br]

20240905

[ "SYMMETRY", "PM7" ]

Potassium bromide, dimer H=-129.2 HR=NIST

[ 1, 2, 3, 4 ]

[ 35, 19, 35, 19 ]

[ "Br", "K", "Br", "K" ]

[ 0, 0, 0, 3.050100088119507, 0, 0, 2.803499937057495, 0, 3.04010009765625, -0.24660000205039978, 0, 3.040299892425537 ]

[ 3, 4, 1 ]

-540.5728

null

NIST

kJ/mol

null

-474.084856

kJ/mol

MOPAC_3570/PM7_reference

Potassium bromide

3,570

0

1

[K]Br

3.1.0

[K]Br

2024.03.5

[K]Br

20240905

[ "GEO-OK", "PM7" ]

Potassium bromide H=-43.04 HR=WEPS1982 D=10.60 DR=NIST I=7.85 IR=LLNBS82

[ 1, 2 ]

[ 19, 35 ]

[ "K", "Br" ]

[ 0, 0, 0, -2.851599931716919, 0, 0 ]

[ 1, 2, 1 ]

-180.07936

null

WEPS1982

kJ/mol

7.85

null

LLNBS82

eV

null

10.6

NIST

D

-153.954464

kJ/mol

MOPAC_3571/PM7_reference

Potassium chloride, dimer

3,571

0

1

Cl[K].[K].[Cl]

3.1.0

Cl[K].[Cl-].[KH]

2024.03.5

[Cl].Cl[K].[K]

20240905

[ "SYMMETRY", "PM7" ]

Potassium chloride, dimer H=-147.6 HR=NIST

[ 1, 2, 3, 4 ]

[ 17, 19, 17, 19 ]

[ "Cl", "K", "Cl", "K" ]

[ 0, 0, 0, 2.9049999713897705, 0, 0, 2.7739999294281006, 0, 2.9019999504089355, -0.13099999725818634, 0, 2.903599977493286 ]

[ 3, 4, 1 ]

-617.5584

null

NIST

kJ/mol

null

-555.944816

kJ/mol

MOPAC_3572/PM7_reference

Potassium chloride

3,572

0

1

Cl[K]

3.1.0

Cl[K]

2024.03.5

Cl[K]

20240905

[ "PM7" ]

Potassium chloride H=-51.18 HR=WEPS1982 D=10.24 DR=NIST I=8.44 IR=LLNBS82

[ 1, 2 ]

[ 19, 17 ]

[ "K", "Cl" ]

[ 0, 0, 0, 2.741499900817871, 0, 0 ]

[ 1, 2, 1 ]

-214.13712

null

WEPS1982

kJ/mol

8.44

null

LLNBS82

eV

null

10.24

NIST

D

-181.301088

kJ/mol

MOPAC_3573/PM7_reference

Potassium cyanide

3,573

0

1

[K]C#N

3.1.0

N#C[K]

2024.03.5

C(#N)[K]

20240905

[ "PM7" ]

Potassium cyanide H=19.0 HR=NIST

[ 1, 2, 3 ]

[ 19, 6, 7 ]

[ "K", "C", "N" ]

[ 0, 0, 0, 2.2293999195098877, 0, 0, 3.3852999210357666, 0, 0 ]

[ 1, 2, 1, 2, 3, 3 ]

79.496

null

NIST

kJ/mol

null

97.282184

kJ/mol

MOPAC_3574/PM7_reference

Potassium fluoride, dimer

3,574

0

1

F[K].F[K]

3.1.0

F[K].F[K]

2024.03.5

F[K].F[K]

20240905

[ "SYMMETRY", "PULAY", "PM7" ]

Potassium fluoride, dimer H=-206.2 HR=NIST

[ 1, 2, 3, 4 ]

[ 9, 19, 9, 19 ]

[ "F", "K", "F", "K" ]

[ 0, 0, 0, 2.3580000400543213, 0, 0, 2.0439999103546143, 0, 2.3369998931884766, -0.3140000104904175, 0, 2.3376998901367188 ]

[ 1, 2, 1, 3, 4, 1 ]

-862.7408

null

NIST

kJ/mol

null

-854.431376

kJ/mol

MOPAC_3575/PM7_reference

Potassium fluoride

3,575

0

1

F[K]

3.1.0

F[K]

2024.03.5

F[K]

20240905

[ "PM7" ]

Potassium fluoride H=-78.1,0.5 HR=JANAF86 D=8.56 DR=NIST

[ 1, 2 ]

[ 19, 9 ]

[ "K", "F" ]

[ 0, 0, 0, 2.2290000915527344, 0, 0 ]

[ 1, 2, 1 ]

-326.7704

2.092

JANAF86

kJ/mol

null

8.56

NIST

D

-303.201928

kJ/mol

MOPAC_3576/PM7_reference

Potassium hydride

3,576

0

1

[KH]

3.1.0

[KH]

2024.03.5

[KH]

20240905

[ "PM7" ]

Potassium hydride H=29.4 HR=NIST HWT=0.4

[ 1, 2 ]

[ 19, 1 ]

[ "K", "H" ]

[ 0, 0, 0, 2.321899890899658, 0, 0 ]

[ 1, 2, 1 ]

123.0096

null

NIST

kJ/mol

null

325.565408

kJ/mol

MOPAC_3577/PM7_reference

Potassium hydroxide

3,577

0

1

O[K]

3.1.0

O[K]

2024.03.5

O[K]

20240905

[ "PM7" ]

Potassium hydroxide H=-55.6 HR=JANAF86

[ 1, 2, 3 ]

[ 19, 8, 1 ]

[ "K", "O", "H" ]

[ 0, 0, 0, 2.2172000408172607, 0, 0, 3.0980000495910645, 0, 0.008999999612569809 ]

[ 1, 2, 1, 2, 3, 1 ]

-232.6304

null

JANAF86

kJ/mol

null

-214.588992

kJ/mol

MOPAC_3578/PM7_reference

Potassium iodide, dimer

3,578

0

1

[K]I.[K]I

3.1.0

[K]I.[K]I

2024.03.5

[K]I.[K]I

20240905

[ "SYMMETRY", "PM7" ]

Potassium iodide, dimer H=-100.9 HR=NIST

[ 1, 2, 3, 4 ]

[ 53, 19, 53, 19 ]

[ "I", "K", "I", "K" ]

[ 0, 0, 0, 3.410099983215332, 0, 0, 2.87280011177063, 0, 3.367500066757202, -0.5374000072479248, 0, 3.3636999130249023 ]

[ 1, 4, 1, 2, 3, 1 ]

-422.1656

null

NIST

kJ/mol

null

-340.941608

kJ/mol

MOPAC_3579/PM7_reference

Potassium iodide

3,579

0

1

[K]I

3.1.0

[K]I

2024.03.5

[K]I

20240905

[ "GEO-OK", "PM7" ]

Potassium iodide H=-30.00 HR=WEPS1982 D=10.820 DR=NIST

[ 1, 2 ]

[ 19, 53 ]

[ "K", "I" ]

[ 0, 0, 0, 3.116499900817871, 0, 0 ]

[ 1, 2, 1 ]

-125.52

null

WEPS1982

kJ/mol

null

10.82

NIST

D

-105.386592

kJ/mol

MOPAC_3580/PM7_reference

Potassium sulfate

3,580

0

1

[K]OS(O[K])([O])[O]

3.1.0

[O-][S+2]([O-])(O[K])O[K]

2024.03.5

[O]S([O])(O[K])O[K]

20240905

[ "SYMMETRY", "PM7" ]

Potassium sulfate H=-261.5 HR=JANAF

[ 1, 2, 3, 4, 5, 6, 7 ]

[ 16, 19, 8, 8, 19, 8, 8 ]

[ "S", "K", "O", "O", "K", "O", "O" ]

[ 0, 0, 0, 3.2149999141693115, 0, 0, 0.9606000185012817, 0, -1.180999994277954, 0.9606000185012817, 0, 1.180999994277954, -3.2149999141693115, 0, 0, -0.9606000185012817, 1.180999994277954, 0, -0.9606000185012817, -1.180999994277954, 0 ]

[ 1, 3, 1, 1, 7, 1, 1, 6, 1, 1, 4, 1, 2, 4, 1, 5, 6, 1 ]

-1,094.116

null

JANAF

kJ/mol

null

-954.66328

kJ/mol

MOPAC_3581/PM7_reference

Potassium sulfide

3,581

0

1

[K]S[K]

3.1.0

[K]S[K]

2024.03.5

S([K])[K]

20240905

[ "PM7" ]

Potassium sulfide H=-9.9 HR=PW91D

[ 1, 2, 3 ]

[ 16, 19, 19 ]

[ "S", "K", "K" ]

[ 0, 0, 0, 2.8513998985290527, 0, 0, -2.6684000492095947, 0, -1.002500057220459 ]

[ 1, 3, 1, 1, 2, 1 ]

-41.4216

null

PW91D

kJ/mol

null

-62.92736

kJ/mol

MOPAC_3582/PM7_reference

Potassium trifluoroberyllate

3,582

0

1

F[Be]F.F[K]

3.1.0

F[Be]F.F[K]

2024.03.5

[Be](F)F.F[K]

20240905

[ "PM7" ]

Potassium trifluoroberyllate H=-331.00 HR=WEPS1982

[ 1, 2, 3, 4, 5 ]

[ 9, 4, 9, 9, 19 ]

[ "F", "Be", "F", "F", "K" ]

[ 0, 0, 0, 1.4311000108718872, 0, 0, 1.986799955368042, 1.3142999410629272, 0.11180000007152557, 2.190200090408325, -1.1425000429153442, -0.09709999710321426, -0.15870000422000885, 2.386899948120117, 0.20319999754428864 ]

[ 1, 2, 1, 2, 4, 1, 3, 5, 1 ]

-1,384.904

null

WEPS1982

kJ/mol

null

-1,397.238432

kJ/mol

MOPAC_3583/PM7_reference

Potassium, atom

3,583

0

2

[K]

3.1.0

[KH]

2024.03.5

[K]

20240905

[ "OPEN(1,4)", "PM7" ]

Potassium, atom H=21.42 HR=CRC

[ 1 ]

[ 19 ]

[ "K" ]

[ 0, 0, 0 ]

[]

89.62128

null

CRC

kJ/mol

null

89.62128

kJ/mol

MOPAC_3584/PM7_reference

Potassium, cation

3,584

1

[K+]

3.1.0

[KH]

2024.03.5

[K]

20240905

[ "CHARGE=1", "PM7" ]

Potassium, cation HR=NIST H=121.40

[ 1 ]

[ 19 ]

[ "K" ]

[ 0, 0, 0 ]

[]

507.9376

null

NIST

kJ/mol

null

561.245944

kJ/mol

MOPAC_3585/PM7_reference

Potassium, dimer

3,585

0

1

[K][K]

3.1.0

[K][K]

2024.03.5

[K][K]

20240905

[ "RELSCF=0.1", "GEO-OK", "OPEN(2,8)", "PM7" ]

Potassium, dimer H=29.57 HR=WEPS1982 I=4.06 IR=LLNBS82 IWT=0.1

[ 1, 2 ]

[ 19, 19 ]

[ "K", "K" ]

[ 0, 0, 0, 2.7672998905181885, 0, 0 ]

[ 1, 2, 1 ]

123.72088

null

WEPS1982

kJ/mol

4.06

null

LLNBS82

eV

null

108.876048

kJ/mol

MOPAC_3586/PM7_reference

PRO-PRO

3,586

0

1

OC(=O)C1CCCN1C(=O)C1CCCN1

3.1.0

O=C(O)C1CCCN1C(=O)C1CCCN1

2024.03.5

C1CC(C(=O)N2CCCC2C(=O)O)NC1

20240905

[ "PM7" ]

PRO-PRO HR=PW91D H=-131.4

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 ]

[ 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 7, 8, 1, 1, 1, 1, 1, 1, 1, 8, 1, 1 ]

[ "C", "C", "C", "C", "C", "N", "O", "H", "H", "H", "H", "H", "H", "H", "C", "C", "C", "C", "C", "N", "O", "H", "H", "H", "H", "H", "H", "H", "O", "H", "H" ]

[ -0.13850000500679016, 0.0771000012755394, -0.017500000074505806, 1.327299952507019, 0.44369998574256897, -0.2944999933242798, 1.3121999502182007, 1.9763000011444092, -0.4625999927520752, -0.7882000207901001, 1.3788000345230103, 0.5203999876976013, -1.090000033378601, 1.2051000595092773, 2.0078001022338867, 0.15559999644756317, 2.5053000450134277, 0.30630001425743103, -0.3878999948501587, 1.6751999855041504, 2.8824000358581543, 1.7214000225067139, -0.06800000369548798, -1.184000015258789, 1.972599983215332, 0.14630000293254852, 0.5509999990463257, -0.2102999985218048, -0.7588000297546387, 0.7010999917984009, -0.6453999876976013, -0.25600001215934753, -0.9376000165939331, -1.719499945640564, 1.6358000040054321, -0.04320000112056732, 2.256999969482422, 2.446199893951416, -0.1362999975681305, 1.1543999910354614, 2.255199909210205, -1.5266000032424927, -3.870699882507324, -0.46470001339912415, 3.7922000885009766, -4.151400089263916, -0.9383999705314636, 2.3536999225616455, -3.1333999633789062, -0.20229999721050262, 1.4521000385284424, -2.4393999576568604, 0.10869999974966049, 3.7564001083374023, -1.4514000415802002, -0.9919999837875366, 4.132500171661377, -2.234100103378296, 0.5196999907493591, 2.367500066757202, -0.784600019454956, -1.6907999515533447, 3.4205000400543213, -4.028299808502197, -2.032099962234497, 2.2683000564575195, -5.187300205230713, -0.7171000242233276, 2.052999973297119, -4.5879998207092285, 0.3181999921798706, 4.097799777984619, -3.9730000495910645, -1.2795000076293945, 4.5278000831604, -2.2967000007629395, 0.9872000217437744, 4.443399906158447, -2.570199966430664, -0.9197999835014343, 0.8179000020027161, -3.6347999572753906, 0.529699981212616, 0.7835000157356262, -1.434000015258789, -1.1330000162124634, 5.481800079345703, 0.4553000032901764, 2.897700071334839, 1.2041000127792358, -0.7893999814987183, -1.8105000257492065, 5.803899765014648 ]

[ 1, 11, 1, 1, 2, 1, 1, 4, 1, 1, 10, 1, 2, 8, 1, 2, 3, 1, 2, 9, 1, 3, 14, 1, 3, 13, 1, 3, 6, 1, 4, 12, 1, 4, 6, 1, 4, 5, 1, 5, 20, 1, 5, 7, 2, 6, 30, 1, 15, 16, 1, 15, 18, 1, 15, 24, 1, 15, 25, 1, 16, 17, 1, 16, 23, 1, 16, 22, 1, 17, 28, 1, 17, 27, 1, 17, 20, 1, 18, 20, 1, 18, 19, 1, 18, 26, 1, 19, 21, 2, 19, 29, 1, 29, 31, 1 ]

-549.7776

null

PW91D

kJ/mol

null

-569.685072

kJ/mol

MOPAC_3587/PM7_reference

Proline

3,587

0

1

OC(=O)C1CCCN1

3.1.0

O=C(O)C1CCCN1

2024.03.5

C1CC(C(=O)O)NC1

20240905

[ "PM7" ]

Proline H=-87.519 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 ]

[ 6, 6, 6, 6, 7, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "N", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.01510000042617321, -0.00019999999494757503, -0.033900000154972076, 1.5133999586105347, -0.01940000057220459, 0.19259999692440033, -0.4392000138759613, 1.4609999656677246, 0.20270000398159027, 0.8799999952316284, 2.266400098800659, 0.3066999912261963, 2.0107998847961426, 1.3645999431610107, -0.008500000461935997, 1.1065000295639038, 2.710200071334839, 1.7454999685287476, 1.5587999820709229, 3.992000102996826, 1.750100016593933, 0.9164999723434448, 2.1182000637054443, 2.771399974822998, -0.5284000039100647, -0.6879000067710876, 0.6567000150680542, -0.2734000086784363, -0.33059999346733093, -1.051800012588501, 2.0355000495910645, -0.7311999797821045, -0.46880000829696655, 1.7509000301361084, -0.30480000376701355, 1.242900013923645, -1.0441999435424805, 1.5515999794006348, 1.1226999759674072, -1.0693999528884888, 1.8372000455856323, -0.6177999973297119, 0.8761000037193298, 3.1600000858306885, -0.3646000027656555, 2.350399971008301, 1.5135999917984009, -0.954800009727478, 1.7798000574111938, 4.33620023727417, 2.6482999324798584 ]

[ 1, 10, 1, 1, 2, 1, 1, 3, 1, 1, 9, 1, 2, 11, 1, 2, 5, 1, 2, 12, 1, 3, 14, 1, 3, 4, 1, 3, 13, 1, 4, 15, 1, 4, 5, 1, 4, 6, 1, 5, 16, 1, 6, 7, 1, 6, 8, 2, 7, 17, 1 ]

-366.179496

null

NIST

kJ/mol

null

-385.630912

kJ/mol

MOPAC_3588/PM7_reference

Propanal

3,588

0

1

CCC=O

3.1.0

CCC=O

2024.03.5

CCC=O

20240905

[ "PM7" ]

Propanal H=-45.5 HR=C&P1970 I=10 IR=LLNBS82 S=72.78 CP=19.29

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 ]

[ 6, 6, 6, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5225000381469727, 0, 0, -0.5648000240325928, 0, -1.3948999643325806, -1.7548999786376953, 0.008200000040233135, -1.5925999879837036, -0.3944000005722046, 0.8770999908447266, 0.557200014591217, -0.39419999718666077, -0.8776999711990356, 0.5564000010490417, 1.9192999601364136, 0.0015999999595806003, 1.0235999822616577, 1.9313000440597534, -0.8863999843597412, -0.5001999735832214, 1.931399941444397, 0.8847000002861023, -0.5030999779701233, 0.14079999923706055, -0.007899999618530273, -2.234600067138672 ]

[ 1, 3, 1, 1, 2, 1, 1, 6, 1, 1, 5, 1, 2, 9, 1, 2, 8, 1, 2, 7, 1, 3, 10, 1, 3, 4, 2 ]

-190.372

null

C&P1970

kJ/mol

10

null

LLNBS82

eV

304.51152

J/mol/K

80.70936

J/mol/K

null

-192.27572

kJ/mol

MOPAC_3589/PM7_reference

Propanamide

3,589

0

1

CCC(=O)N

3.1.0

CCC(N)=O

2024.03.5

CCC(=O)N

20240905

[ "PM7" ]

Propanamide H=-61.89 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 8, 6, 6, 6, 7, 1, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.2115999460220337, 0, 0, 2.077399969100952, 0, 1.2388999462127686, 1.1995999813079834, -0.0020000000949949026, 2.48580002784729, 1.8839999437332153, 0.00009999999747378752, -1.2146999835968018, 2.742799997329712, 0.8873000144958496, 1.238700032234192, 2.7441000938415527, -0.8863999843597412, 1.2376999855041504, 0.5443999767303467, 0.8799999952316284, 2.51419997215271, 0.5349000096321106, -0.8773999810218811, 2.504699945449829, 1.79830002784729, -0.010400000028312206, 3.402100086212158, 2.872499942779541, 0.00009999999747378752, -1.2924000024795532, 1.3624999523162842, 0.00009999999747378752, -2.06820011138916 ]

[ 1, 2, 2, 2, 5, 1, 2, 3, 1, 3, 7, 1, 3, 6, 1, 3, 4, 1, 4, 9, 1, 4, 8, 1, 4, 10, 1, 5, 12, 1, 5, 11, 1 ]

-258.94776

null

NIST

kJ/mol

null

-252.90188

kJ/mol

MOPAC_3590/PM7_reference

Propane-1,3-dithiol

3,590

0

1

SCCCS

3.1.0

SCCCS

2024.03.5

C(CS)CS

20240905

[ "PM7" ]

Propane-1,3-dithiol H=-7.0 HR=MS1962

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 16, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "S", "C", "C", "C", "S", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.8418999910354614, 0, 0, 2.3394999504089355, 0, 1.4459999799728394, 3.8680999279022217, 0.010200000368058681, 1.4479000568389893, 4.462900161743164, 0.012600000016391277, 3.1910998821258545, 5.783199787139893, 0.01889999955892563, 2.9714999198913574, 4.255099773406982, 0.9025999903678894, 0.9246000051498413, 4.266900062561035, -0.8759999871253967, 0.9226999878883362, 1.9543999433517456, -0.8902999758720398, 1.9900000095367432, 1.9420000314712524, 0.8822000026702881, 1.9944000244140625, 2.2105000019073486, -0.8894000053405762, -0.5412999987602234, 2.2109999656677246, 0.8891000151634216, -0.5415999889373779, -0.21809999644756317, -0.006000000052154064, -1.3205000162124634 ]

[ 1, 13, 1, 1, 2, 1, 2, 12, 1, 2, 11, 1, 2, 3, 1, 3, 4, 1, 3, 9, 1, 3, 10, 1, 4, 8, 1, 4, 7, 1, 4, 5, 1, 5, 6, 1 ]

-29.288

null

MS1962

kJ/mol

null

-31.551544

kJ/mol

MOPAC_3591/PM7_reference

Propane

3,591

0

1

CCC

3.1.0

CCC

2024.03.5

CCC

20240905

[ "SYMMETRY", "PM7" ]

Propane D=0.08 I=11.5 HR=C&P1970 H=-24.83,0.14 IR=MS1972 DR=NLM1967 S=64.60 CP=17.59

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 0.8637999892234802, 1.2619999647140503, 0, 0.8637999892234802, -1.2619999647140503, 0, -0.6675999760627747, 0, -0.8827000260353088, -0.6675999760627747, 0, 0.8827000260353088, 0.24629999697208405, 2.166800022125244, 0, 0.24629999697208405, -2.166800022125244, 0, 1.5104999542236328, 1.3035999536514282, 0.8830000162124634, 1.5104999542236328, 1.3035999536514282, -0.8830000162124634, 1.5104999542236328, -1.3035999536514282, 0.8830000162124634, 1.5104999542236328, -1.3035999536514282, -0.8830000162124634 ]

[ 1, 4, 1, 1, 3, 1, 1, 2, 1, 1, 5, 1, 2, 9, 1, 2, 6, 1, 2, 8, 1, 3, 11, 1, 3, 7, 1, 3, 10, 1 ]

-103.88872

0.5857600000000001

C&P1970

kJ/mol

11.5

null

MS1972

eV

270.2864

J/mol/K

73.59656

J/mol/K

0.08

NLM1967

D

-96.596008

kJ/mol

MOPAC_3592/PM7_reference

Propanediamide

3,592

0

1

NC(=O)CC(=O)N

3.1.0

NC(=O)CC(N)=O

2024.03.5

C(C(=O)N)C(=O)N

20240905

[ "PM7" ]

Propanediamide H=-99.52 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 8, 6, 6, 6, 8, 7, 7, 1, 1, 1, 1, 1, 1 ]

[ "O", "C", "C", "C", "O", "N", "N", "H", "H", "H", "H", "H", "H" ]

[ -0.6028000116348267, 0.8313000202178955, 0.6592000126838684, -1.1385999917984009, 0.7472000122070312, -0.4300000071525574, -1.1632000207901, 1.8453999757766724, -1.4603999853134155, -0.9952999949455261, 3.2600998878479004, -0.9239000082015991, -1.4996999502182007, 4.198200225830078, -1.5094000101089478, -0.1995999962091446, 3.457200050354004, 0.1770000010728836, -1.745300054550171, -0.438400000333786, -0.7888000011444092, -0.35420000553131104, 1.6684000492095947, -2.2086000442504883, -2.109100103378296, 1.830399990081787, -2.0518999099731445, 0.08760000020265579, 2.6819000244140625, 0.7534999847412109, -0.11860000342130661, 4.375899791717529, 0.5688999891281128, -2.210099935531616, -0.5764999985694885, -1.6576000452041626, -1.743299961090088, -1.2099000215530396, -0.14830000698566437 ]

[ 1, 2, 2, 2, 3, 1, 2, 7, 1, 3, 8, 1, 3, 9, 1, 3, 4, 1, 4, 5, 2, 4, 6, 1, 6, 11, 1, 6, 10, 1, 7, 12, 1, 7, 13, 1 ]

-416.39168

null

NIST

kJ/mol

null

-416.136456

kJ/mol

MOPAC_3593/PM7_reference

Propanol

3,593

0

1

CCCO

3.1.0

CCCO

2024.03.5

CCCO

20240905

[ "PM7" ]

Propanol H=-61.2 HR=C&P1970 S=77.10 CP=20.46

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 ]

[ 6, 6, 6, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5267000198364258, 0, 0, -0.5526000261306763, 0, -1.4270000457763672, -0.24899999797344208, 1.2000999450683594, -2.109800100326538, -0.37860000133514404, 0.8792999982833862, 0.5557000041007996, -0.3783999979496002, -0.8845000267028809, 0.5486999750137329, 1.9300999641418457, 0.09309999644756317, 1.013700008392334, 1.9306000471115112, -0.921500027179718, -0.4348999857902527, 1.9204000234603882, 0.8345000147819519, -0.5964000225067139, -1.6497999429702759, -0.1340000033378601, -1.4429999589920044, -0.07999999821186066, -0.7702000141143799, -2.0650999546051025, -0.40790000557899475, 1.9745999574661255, -1.537600040435791 ]

[ 1, 3, 1, 1, 2, 1, 1, 6, 1, 1, 5, 1, 2, 9, 1, 2, 8, 1, 2, 7, 1, 3, 4, 1, 3, 11, 1, 3, 10, 1, 4, 12, 1 ]

-256.0608

null

C&P1970

kJ/mol

null

322.5864

J/mol/K

85.60464

J/mol/K

null

-260.215512

kJ/mol

MOPAC_3594/PM7_reference

Propene

3,594

0

1

CC=C

3.1.0

C=CC

2024.03.5

CC=C

20240905

[ "SYMMETRY", "PM7" ]

Propene D=0.37 HR=C&P1970 I=9.88 H=4.88,0.16 IR=KR1973 DR=NLM1967

[ 1, 2, 3, 4, 5, 6, 7, 8, 9 ]

[ 6, 6, 6, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.3330999612808228, 0, 0, 2.155400037765503, 1.2418999671936035, 0, 1.5473999977111816, 2.1563000679016113, 0, 2.806999921798706, 1.2851999998092651, -0.885200023651123, 2.806999921798706, 1.2851999998092651, 0.885200023651123, 1.9062000513076782, -0.9276999831199646, 0, -0.5932999849319458, -0.8999999761581421, 0, -0.6021999716758728, 0.8934999704360962, 0 ]

[ 1, 2, 2, 1, 9, 1, 1, 8, 1, 2, 3, 1, 2, 7, 1, 3, 5, 1, 3, 4, 1, 3, 6, 1 ]

20.41792

0.66944

C&P1970

kJ/mol

9.88

null

KR1973

eV

null

0.37

NLM1967

D

17.535144

kJ/mol

MOPAC_3595/PM7_reference

Propenyl, cation

3,595

1

C[C][CH2+]

3.1.0

[CH2-][C-2]C

2024.03.5

C[C][CH2]

20240905

[ "SYMMETRY", "CHARGE=1", "PM7" ]

Propenyl, cation H=237 HR=HHKS1986

[ 1, 2, 3, 4, 5, 6, 7, 8 ]

[ 6, 6, 6, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.2716000080108643, 0, 0, 2.6607000827789307, 0, 0, 3.1108999252319336, -1.0425000190734863, 0, 3.1349000930786133, 0.47049999237060547, 0.9064000248908997, 3.1349000930786133, 0.47049999237060547, -0.9064000248908997, -0.6870999932289124, -0.8726999759674072, 0, -0.6809999942779541, 0.8788999915122986, 0 ]

[ 1, 2, 1, 1, 8, 1, 1, 7, 1, 2, 3, 1, 3, 6, 1, 3, 4, 1, 3, 5, 1 ]

991.608

null

HHKS1986

kJ/mol

null

956.893352

kJ/mol

MOPAC_3596/PM7_reference

Propionic acid

3,596

0

1

CCC(=O)O

3.1.0

CCC(=O)O

2024.03.5

CCC(=O)O

20240905

[ "PM7" ]

Propionic acid DR=NLM1967 D=1.75 H=-108.4 HR=C&P1970 I=10.5 IR=LLNBS82

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 ]

[ 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5235999822616577, 0, 0, -0.5175999999046326, 0, -1.4032000303268433, 0.07859999686479568, -0.0006000000284984708, -2.4458999633789062, -1.8808000087738037, 0.000699999975040555, -1.3894000053405762, -0.39800000190734863, 0.8824999928474426, 0.5486000180244446, -0.3977999985218048, -0.8827999830245972, 0.54830002784729, 1.9246000051498413, 0.0012000000569969416, 1.0199999809265137, 1.9283000230789185, -0.8810999989509583, -0.517300009727478, 1.9284000396728516, 0.8797000050544739, -0.5195000171661377, -2.2883999347686768, 0.000699999975040555, -2.288599967956543 ]

[ 1, 3, 1, 1, 2, 1, 1, 7, 1, 1, 6, 1, 2, 10, 1, 2, 9, 1, 2, 8, 1, 3, 4, 2, 3, 5, 1, 5, 11, 1 ]

-453.5456

null

C&P1970

kJ/mol

10.5

null

LLNBS82

eV

null

1.75

NLM1967

D

-446.529032

kJ/mol

MOPAC_3597/PM7_reference

Propyl (E)-2-butenoate

3,597

0

1

CCCOC(=O)C=CC

3.1.0

CC=CC(=O)OCCC

2024.03.5

CCCOC(=O)C=CC

20240905

[ "PM7" ]

Propyl (E)-2-butenoate H=-94.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 ]

[ 6, 6, 6, 6, 8, 8, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "C", "O", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ 0.000699999975040555, -0.029400000348687172, -0.00839999970048666, 1.482800006866455, 0.03500000014901161, -0.053599998354911804, 2.1661999225616455, 1.1857000589370728, -0.007600000128149986, 3.6310999393463135, 1.1751999855041504, -0.05700000002980232, 4.364999771118164, 0.219200000166893, -0.13670000433921814, 4.106500148773193, 2.445499897003174, -0.000699999975040555, 5.533299922943115, 2.5873000621795654, -0.04129999876022339, 5.75570011138916, 4.097799777984619, 0.03700000047683716, 7.249899864196777, 4.4039998054504395, 0.008200000040233135, -0.4025999903678894, -0.5073000192642212, -0.9154999852180481, -0.4781999886035919, 0.9567999839782715, 0.07419999688863754, -0.34529998898506165, -0.6270999908447266, 0.8501999974250793, 1.996899962425232, -0.9311000108718872, -0.12860000133514404, 1.6994999647140503, 2.1661999225616455, 0.06669999659061432, 5.966000080108643, 2.0434999465942383, 0.8159000277519226, 5.904300212860107, 2.1456000804901123, -0.9821000099182129, 5.2881999015808105, 4.500800132751465, 0.9567000269889832, 5.234099864959717, 4.600200176239014, -0.8008999824523926, 7.775100231170654, 3.9384000301361084, 0.8511000275611877, 7.7195000648498535, 4.042600154876709, -0.9146999716758728, 7.434500217437744, 5.48330020904541, 0.06620000302791595 ]

[ 1, 10, 1, 1, 2, 1, 1, 11, 1, 1, 12, 1, 2, 13, 1, 2, 3, 2, 3, 4, 1, 3, 14, 1, 4, 5, 2, 4, 6, 1, 6, 7, 1, 7, 16, 1, 7, 8, 1, 7, 15, 1, 8, 18, 1, 8, 9, 1, 8, 17, 1, 9, 20, 1, 9, 21, 1, 9, 19, 1 ]

-394.9696

null

NIST

kJ/mol

null

-394.559568

kJ/mol

MOPAC_3598/PM7_reference

Propyl nitrite

3,598

0

1

CCCO[N][O]

3.1.0

CCCO[N-][O-]

2024.03.5

CCCO[N][O]

20240905

[ "PM7" ]

Propyl nitrite H=-28.4 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 6, 6, 1, 8, 7, 8, 1, 6, 1, 1, 1, 1, 1 ]

[ "C", "C", "H", "O", "N", "O", "H", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 1.5300999879837036, 0, 0, 1.9536000490188599, 0, 1.0182000398635864, 1.8589999675750732, -1.2389999628067017, -0.6553999781608582, 3.226799964904785, -1.395300030708313, -0.738099992275238, 3.5211000442504883, -2.401400089263916, -1.2734999656677246, -0.3783999979496002, -0.9106000065803528, 0.5059000253677368, -0.5228999853134155, 1.25600004196167, 0.6891999840736389, -0.37860000133514404, -0.06210000067949295, -1.0397000312805176, 1.9529999494552612, 0.8410000205039978, -0.5745000243186951, -0.1915999948978424, 1.315500020980835, 1.7325999736785889, -0.18850000202655792, 2.1679999828338623, 0.181099995970726, -1.6201000213623047, 1.2728999853134155, 0.6962000131607056 ]

[ 1, 9, 1, 1, 2, 1, 1, 7, 1, 1, 8, 1, 2, 4, 1, 2, 10, 1, 2, 3, 1, 4, 5, 1, 5, 6, 1, 8, 12, 1, 8, 13, 1, 8, 11, 1 ]

-118.8256

null

NIST

kJ/mol

null

-132.189296

kJ/mol

MOPAC_3599/PM7_reference

Propylene glycol

3,599

0

1

OCC(O)C

3.1.0

CC(O)CO

2024.03.5

CC(CO)O

20240905

[ "PM7" ]

Propylene glycol H=-102.7 HR=NIST

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ]

[ 6, 6, 6, 8, 8, 1, 1, 1, 1, 1, 1, 1, 1 ]

[ "C", "C", "C", "O", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]

[ -0.0017999999690800905, 0.024800000712275505, -0.039900001138448715, 1.5198999643325806, 0.03680000081658363, 0.04479999840259552, 2.0913000106811523, 1.4697999954223633, 0.008200000040233135, 1.9328999519348145, 2.073699951171875, 1.2734999656677246, 1.9519000053405762, -0.6396999955177307, -1.124899983406067, -0.376800000667572, -1.007200002670288, -0.09359999746084213, -0.35530000925064087, 0.5295000076293945, -0.9490000009536743, -0.4602000117301941, 0.5062999725341797, 0.8287000060081482, 1.8844000101089478, -0.5094000101089478, 0.942799985408783, 1.622499942779541, 2.088200092315674, -0.7742000222206116, 3.1867001056671143, 1.4714000225067139, -0.1379999965429306, 0.9872999787330627, 2.242000102996826, 1.458899974822998, 2.8961000442504883, -0.8758000135421753, -1.0644999742507935 ]

[ 1, 7, 1, 1, 6, 1, 1, 2, 1, 1, 8, 1, 2, 5, 1, 2, 3, 1, 2, 9, 1, 3, 10, 1, 3, 11, 1, 3, 4, 1, 4, 12, 1, 5, 13, 1 ]

-429.6968

null

NIST

kJ/mol

null

-430.6382

kJ/mol

MOPAC_3600/PM7_reference

Propyltrimethyltin

3,600

0

1

CCC[Sn](C)(C)C

3.1.0

CCC[Sn](C)(C)C

2024.03.5

CCC[Sn](C)(C)C

20240905

[ "PM7" ]

Propyltrimethyltin H=-11.2 HR=KRZ1973

[ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 ]

[ 6, 50, 6, 1, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 1, 1, 6, 1, 1, 1, 1, 1 ]

[ "C", "Sn", "C", "H", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "C", "H", "H", "C", "H", "H", "H", "H", "H" ]

[ 0, 0, 0, 2.140000104904175, 0, 0, 2.8589000701904297, 0, 2.015700101852417, 3.8603999614715576, -0.4207000136375427, 2.075200080871582, 2.858599901199341, -1.7396999597549438, -1.0182000398635864, 2.874799966812134, 1.7431000471115112, -1.0439000129699707, 2.211699962615967, -0.5875999927520752, 2.663300037384033, 2.898900032043457, 1.0118000507354736, 2.4144999980926514, -0.3919999897480011, -0.3779999911785126, -0.9417999982833862, -0.38909998536109924, 1.0063999891281128, 0.1420000046491623, -0.3930000066757202, -0.6245999932289124, 0.7991999983787537, 2.496999979019165, -2.647900104522705, -0.5396999716758728, 3.946000099182129, -1.774999976158142, -1.0175000429153442, 2.5257999897003174, -1.7554999589920044, -2.053800106048584, 2.4516000747680664, 3.1008999347686768, -0.48420000076293945, 2.553299903869629, 1.6611000299453735, -2.093600034713745, 3.9737000465393066, 1.6792000532150269, -1.063599944114685, 3.0453999042510986, 4.242700099945068, -1.323099970817566, 2.7822000980377197, 3.2172999382019043, 0.5658000111579895, 1.3489999771118164, 3.198699951171875, -0.47350001335144043, 2.7476000785827637, 5.220099925994873, -0.932200014591217, 2.711400032043457, 4.184500217437744, -2.3638999462127686, 4.139200210571289, 4.204500198364258, -1.326200008392334 ]

[ 1, 9, 1, 1, 2, 1, 1, 10, 1, 1, 11, 1, 2, 6, 1, 2, 5, 1, 2, 3, 1, 3, 4, 1, 3, 8, 1, 3, 7, 1, 5, 14, 1, 5, 13, 1, 5, 12, 1, 6, 16, 1, 6, 17, 1, 6, 15, 1, 15, 18, 1, 15, 20, 1, 15, 19, 1, 18, 22, 1, 18, 23, 1, 18, 21, 1 ]

-46.8608

null

KRZ1973

kJ/mol

null

-35.262752

kJ/mol