Accuracy

Co(II)Cp2 (DCYPCO)   3444 Co(II)Cp2 (DCYPCO)

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    #  Species Formula
  3434 Fe(III)Cl6 (DALLIL) (Geo)C3H15N6Cl6Fe
  3435 Fe2Fe2
  3436 Fe2(CO)9C9O9Fe2
  3437 Fe2(CO)9 (Geo)C9O9Fe2
  3438 Iron dichloride, dimerCl4Fe2
  3439 Iron trichloride, dimerCl6Fe2
  3440 Cobalt, cationCo
  3441 Cobalt, atomCo
  3442 Bicyclopentadienyl cobaltC10H10Co
  3443 Co(II)Cp2 (DCYPCO) (Geo)C10H10Co
  3444 Co(II)Cp2 (DCYPCO) C10H10Co
  3445 Co(V)(CN)4 (Geo)C4N4Co
  3446 Co(II)(en)3 (Geo)C6H24N6Co
  3447 Co(III)N6(3+) (COTENC01) (Geo)C6H24N6Co
  3448 Co(III)N6(3+) (COTENC01)C6H24N6Co
  3449 Co(II)N6(2+) (QICSOK) (Geo)C6H24N6Co
  3450 Co(II)N6(2+) (QICSOK)C6H24N6Co
  3451 Co(III)C3N3 (FEFRUD) (Geo)C9H15N6Co
  3452 Co(III)C3N3 (FEFRUD)C9H15N6Co
  3453 Co(III)N6(2+) (FAMYEX) (Geo)H15N6O2Co
  3454 Co(III)N6(2+) (FAMYEX)H15N6O2Co


ΔHf: 52.0 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)Cp2 (DCYPCO)
 H=52.0 HR=PW91D
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.99346954 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.45225026 +1   69.9155064 +1    0.0000000 +0     2     1     0
  C     1.45387667 +1  107.1123805 +1  -56.8796599 +1     3     2     1
  C     1.45340119 +1  108.4737943 +1   -5.9788108 +1     4     3     2
  C     1.46133473 +1   71.0369709 +1 -118.2065350 +1     2     1     3
  C     1.99384614 +1  156.8183888 +1 -166.8469630 +1     1     3     2
  C     1.45683459 +1   67.9962607 +1   78.6389093 +1     7     1     6
  C     1.46332625 +1  107.2805170 +1   60.1256567 +1     8     7     1
  C     1.43783719 +1  108.8642921 +1    4.0559395 +1     9     8     7
  C     1.45855480 +1   69.4166361 +1  119.3547350 +1     7     1     8
  H     1.07090263 +1  132.0896850 +1 -121.0141778 +1     2     1     6
  H     1.06945985 +1  126.4223989 +1 -175.6821211 +1     3     2     4
  H     1.07190125 +1  125.3779877 +1 -170.0618300 +1     4     3     5
  H     1.06981738 +1  125.5368317 +1 -172.3673016 +1     5     4     3
  H     1.07159751 +1  125.0150040 +1 -125.9527347 +1     6     2     1
  H     1.06930719 +1  132.4708426 +1  120.7786391 +1     7     1    11
  H     1.06969466 +1  126.2375626 +1  171.8848660 +1     8     7     9
  H     1.07250506 +1  124.7142973 +1  171.3875027 +1     9     8    10
  H     1.06680301 +1  126.7050138 +1  172.3895311 +1    10     9     8
  H     1.07225301 +1  124.9255339 +1  126.1352302 +1    11     7     1