Accuracy

Co(II)N6(2plus) (QICSOK)   3450 Co(II)N6(2+) (QICSOK)

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    #  Species Formula
  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
  3455 Co(CO)4C4O4Co
  3456 Co(CO)4(-) (FUBYOQ) (Geo)C4O4Co
  3457 Co(CO)3NO (Geo)C3NO4Co
  3458 Co(III)O2N4(+) (OXENCO) (Geo)C6H14N4O4Co
  3459 Co(III)N4O2(+) (AETXCO) (Geo)C6H16N4O4Co
  3460 Co(III)N4O2(+) (AETXCO)C6H16N4O4Co


ΔHf: 280.9 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.
  
 CHARGE=2 UHF PM7
Co(II)N6(2+) (QICSOK)
 H=280.9 HR=PW91D
  N     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Co     2.04246436 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.04070039 +1   84.8743376 +1    0.0000000 +0     2     1     0
  N     2.04193081 +1   90.5495140 +1  -92.3184605 +1     2     1     3
  N     2.04093709 +1  175.9753207 +1  138.1911214 +1     2     1     4
  C     1.52505388 +1  110.2170304 +1  -12.7600806 +1     3     2     1
  C     1.52488842 +1  110.0438402 +1 -105.3879513 +1     4     2     1
  C     1.52562598 +1  110.3654002 +1  170.6453510 +1     5     2     4
  C     1.52526580 +1  110.3602559 +1  -11.5621095 +1     1     2     3
  C     1.52870682 +1  109.0975049 +1   35.1043693 +1     7     4     2
  N     1.52491187 +1  109.0814830 +1  -44.9572351 +1    10     7     4
  N     2.04138284 +1   92.2910201 +1   78.8596816 +1     2     1     9
  C     1.52550740 +1  110.3970930 +1  170.8926538 +1    12     2     1
  H     1.11093711 +1  108.4487537 +1  -86.9782872 +1     6     3     2
  H     1.11661545 +1  109.9558333 +1 -116.5535899 +1     6     3    14
  H     1.11673555 +1  110.0247594 +1  121.9234261 +1     7     4    10
  H     1.11086841 +1  108.4767838 +1  116.6010003 +1     7     4    16
  H     1.11106589 +1  108.4434348 +1  -87.5674378 +1     8     5     2
  H     1.11662116 +1  109.9135429 +1 -116.5775534 +1     8     5    18
  H     1.11641537 +1  110.0043752 +1  155.4017585 +1     9     1     2
  H     1.11091004 +1  108.5268443 +1  116.6505526 +1     9     1    20
  H     1.11116936 +1  111.3214761 +1  119.7461213 +1    10     7    11
  H     1.11658745 +1  110.9549548 +1  118.8704577 +1    10     7    22
  H     1.11085257 +1  108.4621644 +1  -87.8171199 +1    13    12     2
  H     1.11642973 +1  109.9401802 +1 -116.5914147 +1    13    12    24
  H     1.03060531 +1  109.1366808 +1 -122.1050644 +1     3     2     6
  H     1.03135840 +1  108.4909194 +1 -116.3700014 +1     3     2    26
  H     1.03107404 +1  108.6416839 +1  121.4652214 +1     4     2     7
  H     1.03041454 +1  109.1931423 +1  116.5201177 +1     4     2    28
  H     1.03075614 +1  109.0270487 +1 -122.1433380 +1     5     2     8
  H     1.03127818 +1  108.4939428 +1 -116.2746982 +1     5     2    30
  H     1.03119094 +1  108.5600158 +1  121.5643625 +1     1     2     9
  H     1.03049085 +1  109.0256129 +1  116.3591355 +1     1     2    32
  H     1.03054691 +1  110.9092024 +1  154.9204493 +1    11    10     7
  H     1.03112881 +1  110.8209273 +1  118.7755128 +1    11    10    34
  H     1.03060101 +1  109.0076700 +1 -122.1179087 +1    12     2    13
  H     1.03123876 +1  108.4550719 +1 -116.2726374 +1    12     2    36