Accuracy

Co(II)S4 (TACACO10)   3482 Co(II)S4 (TACACO10)

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    #  Species Formula
  3472 Co(III)N4O2(+) (NITNCO) (Geo)C6H20N6O6Co
  3473 Co(III)N4O2(+) (NITNCO)C6H20N6O6Co
  3474 Co(III)(ox)3C6O12Co
  3475 Co(iii)(ox)3 (Geo)C6O12Co
  3476 Cobalt(I) fluoride (Geo)FCo
  3477 Cobalt(III) oxide fluorideOFCo
  3478 CoF2F2Co
  3479 Cobalt trifluorideF3Co
  3480 Co(CO)3Si (FUZMAO) (Geo)C4O4F3SiCo
  3481 Co(II)S4 (TACACO10) (Geo)C10H14S4Co
  3482 Co(II)S4 (TACACO10) C10H14S4Co
  3483 Co(III)S6 (MEDTCO10) (Geo)C9H21S6Co
  3484 Co(III)S6 (MEDTCO10)C9H21S6Co
  3485 Co(III)S6 (TDTCCO) (Geo)C3H6N3S6Co
  3486 Co(III)S6 (TDTCCO)C3H6N3S6Co
  3487 Cobalt(I) chlorideClCo
  3488 Cobalt(I) chloride (Geo)ClCo
  3489 Co(III)N5Cl(2+) (ADETCO) (Geo)C4H19N5ClCo
  3490 Co(III)N5Cl(2+) (ADETCO)C4H19N5ClCo
  3491 Cobalt(III) oxide chlorideOClCo
  3492 Cobalt(III) oxide chloride (Geo)OClCo


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