Accuracy
Co(II)S4 (TACACO10)
3482 Co(II)S4 (TACACO10)
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Geometry predicted using PM7
ΔHf: -11.8 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
UHF PULAY PM7
Co(II)S4 (TACACO10)
H=-11.8 HR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.21525583 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.21514210 +1 94.6918472 +1 0.0000000 +0 1 2 0
C 2.68090300 +1 150.3532846 +1 -0.6070489 +1 3 1 2
S 2.21549215 +1 85.2821955 +1 179.9149783 +1 1 2 3
S 2.21518418 +1 94.6927194 +1 179.9838686 +1 1 5 2
C 1.70145299 +1 119.7891483 +1 0.2909858 +1 2 1 3
C 1.69033765 +1 119.9927375 +1 -179.6750990 +1 5 1 2
C 1.70167834 +1 119.7409543 +1 179.4660099 +1 6 1 3
C 1.49177417 +1 114.4070206 +1 179.9702502 +1 7 2 1
C 1.39146350 +1 128.1965041 +1 -0.0279193 +1 8 5 1
C 1.49235992 +1 114.7220776 +1 179.8159754 +1 8 5 11
C 1.49183239 +1 114.3740699 +1 -179.6386561 +1 9 6 1
H 2.10898914 +1 156.2375906 +1 179.8670537 +1 7 2 10
H 1.10340110 +1 79.3659615 +1 -179.3543518 +1 4 3 1
H 1.10300191 +1 124.3243199 +1 -102.4953890 +1 4 3 15
H 1.10286926 +1 124.6768482 +1 -154.9603718 +1 4 3 16
H 1.10312460 +1 111.0836849 +1 119.2314711 +1 10 7 2
H 1.10320171 +1 114.3933129 +1 -120.3614957 +1 10 7 18
H 1.10291095 +1 111.1887785 +1 -120.4618186 +1 10 7 19
H 1.10219670 +1 115.2609045 +1 179.7792539 +1 11 8 5
H 1.10270070 +1 111.2648989 +1 123.4037550 +1 12 8 5
H 1.10329222 +1 110.9909217 +1 119.1113771 +1 12 8 22
H 1.10306973 +1 114.4074611 +1 120.3117617 +1 12 8 23
H 1.10320514 +1 114.3974532 +1 -0.8982155 +1 13 9 6
H 1.10306782 +1 111.0838342 +1 120.3484264 +1 13 9 25
H 1.10285297 +1 111.1965103 +1 119.1827070 +1 13 9 26
C 1.49201058 +1 34.9796957 +1 77.2391480 +1 4 3 17
C 1.10218873 +1 36.3459532 +1 0.0513541 +1 14 7 2