Accuracy

Co(III)SN2Cl3 (CATBAA)   3503 Co(III)SN2Cl3 (CATBAA)

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    #  Species Formula
  3493 Co(III)(NH3)2(H2O)2ClFH10N2O2FClCo
  3494 Co(III)(NH3)2(H2O)2ClF (Geo)H10N2O2FClCo
  3495 Co(I)P3Cl (BUTDEZ) (Geo)C9H27P3ClCo
  3496 CoCl2Cl2Co
  3497 Co(II)S2N2 (COTUCL11) (Geo)C2H8N4S2Cl2Co
  3498 Co(II)S2N2 (COTUCL11)C2H8N4S2Cl2Co
  3499 CoCl3Cl3Co
  3500 Co(III)N3Cl3 (AMPRCO) (Geo)C6H17N3Cl3Co
  3501 Co(III)N3Cl3 (AMPRCO)C6H17N3Cl3Co
  3502 Co(III)SN2Cl3 (CATBAA) (Geo)C4H12N2SCl3Co
  3503 Co(III)SN2Cl3 (CATBAA) C4H12N2SCl3Co
  3504 Co(II)Cl4(2-) (DMDPCO) (Geo)Cl4Co
  3505 Co2(CO)8C8O8Co2
  3506 Co2(CO)8 (Geo)C8O8Co2
  3507 Cobalt dichloride, dimerCl4Co2
  3508 Nickel, cationNi
  3509 Nickel, atomNi
  3510 Ni(II)(NH3)4H12N4Ni
  3511 Ni(II)(NH3)4 (Geo)H12N4Ni
  3512 Ni(II)(CN)4C4N4Ni
  3513 Ni(II)(CN)4 (Geo)C4N4Ni


ΔHf: -128.2 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 PM7
Co(III)SN2Cl3 (CATBAA)
 H=-128.2 HR=PW91D
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.22370348 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.21796375 +1   97.8853592 +1    0.0000000 +0     1     2     0
 Cl     2.22005642 +1   96.7588289 +1   96.9929481 +1     1     2     3
  N     2.05294015 +1   84.8190619 +1 -177.8593157 +1     1     4     2
  S     2.24952502 +1   90.6860721 +1  -92.3732571 +1     1     2     3
  C     1.86233665 +1  100.1302572 +1 -176.2424171 +1     6     1     2
  C     1.85308297 +1   98.5780493 +1  103.9347959 +1     6     1     7
  C     1.52573345 +1  112.0115938 +1  -33.0093420 +1     8     6     1
  N     1.50536418 +1  109.5504736 +1   44.8115476 +1     9     8     6
  H     1.04147751 +1  102.1718120 +1 -130.8986487 +1     5     1    10
  H     1.01836543 +1  110.2390922 +1  114.7490008 +1     5     1    11
  H     2.18461116 +1  137.4148092 +1  -18.4348796 +1     7     6     1
  H     1.79187227 +1   66.0157253 +1  -49.3304806 +1    13     7     6
  H     1.10839472 +1  107.4224073 +1 -127.1417064 +1     7     6    13
  H     1.09992746 +1  111.2115739 +1 -115.8318719 +1     7     6    15
  H     1.10210616 +1  111.0091194 +1 -125.4543607 +1     8     6     9
  H     1.11581060 +1  104.8769805 +1 -114.1394990 +1     8     6    17
  H     1.11140500 +1  111.4809929 +1 -120.3085974 +1     9     8    10
  H     1.11541373 +1  110.2288122 +1 -118.2219461 +1     9     8    19
  H     1.02647035 +1  111.8393671 +1 -160.3292945 +1    10     9     8
  H     1.04304267 +1  110.9114044 +1 -119.4558766 +1    10     9    21
  C     1.11127853 +1   40.7799602 +1   34.5655797 +1    13     7    14