PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

Co(III)N6(3plus) (COTENC01)   3449 Co(III)N6(3+) (COTENC01)

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    #  Species Formula
  3439 Iron dichloride, dimerCl4Fe2
  3440 Iron trichloride, dimerCl6Fe2
  3441 Cobalt, cationCo
  3442 Cobalt, atomCo
  3443 Bicyclopentadienyl cobaltC10H10Co
  3444 Co(II)Cp2 (DCYPCO) (Geo)C10H10Co
  3445 Co(II)Cp2 (DCYPCO)C10H10Co
  3446 Co(V)(CN)4 (Geo)C4N4Co
  3447 Co(II)(en)3 (Geo)C6H24N6Co
  3448 Co(III)N6(3+) (COTENC01) (Geo)C6H24N6Co
  3449 Co(III)N6(3+) (COTENC01) C6H24N6Co
  3450 Co(II)N6(2+) (QICSOK) (Geo)C6H24N6Co
  3451 Co(II)N6(2+) (QICSOK)C6H24N6Co
  3452 Co(III)C3N3 (FEFRUD) (Geo)C9H15N6Co
  3453 Co(III)C3N3 (FEFRUD)C9H15N6Co
  3454 Co(III)N6(2+) (FAMYEX) (Geo)H15N6O2Co
  3455 Co(III)N6(2+) (FAMYEX)H15N6O2Co
  3456 Co(CO)4C4O4Co
  3457 Co(CO)4(-) (FUBYOQ) (Geo)C4O4Co
  3458 Co(CO)3NO (Geo)C3NO4Co
  3459 Co(III)O2N4(+) (OXENCO) (Geo)C6H14N4O4Co


ΔHf: 587.5 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=3 UHF PM7
Co(III)N6(3+) (COTENC01)
 H=587.5 HR=PW91D
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.04555140 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.04531862 +1   84.9956521 +1    0.0000000 +0     1     2     0
  N     2.04546928 +1   92.1288730 +1   90.6477128 +1     1     2     3
  C     1.51855436 +1  109.1825255 +1  169.5121204 +1     4     1     2
  C     1.52874908 +1  108.5484442 +1   37.1508737 +1     5     4     1
  N     1.51884669 +1  108.5286285 +1  -48.7953594 +1     6     5     4
  N     2.04553606 +1   92.1309858 +1   92.2512416 +1     1     2     4
  C     1.51852063 +1  109.2048124 +1   77.2946650 +1     8     1     2
  C     1.52875500 +1  108.5356083 +1   37.1595158 +1     9     8     1
  N     1.51885334 +1  108.5352072 +1  -48.7640876 +1    10     9     8
  H     2.15893469 +1  104.6296435 +1  -42.9798632 +1     2     1     3
  H     1.78469815 +1   66.9543086 +1  138.6310386 +1    12     2     1
  H     2.19768281 +1  135.3184506 +1   -0.1114270 +1     3     1     2
  H     1.78367554 +1   64.6822812 +1  -64.0432817 +1    14     3     1
  H     1.03224957 +1  111.6942747 +1  -91.0422392 +1     2     1    12
  H     1.03264326 +1  111.2443712 +1  107.4070807 +1     3     1    14
  H     1.03272601 +1  111.1732190 +1  121.1343941 +1     4     1     5
  H     1.12862709 +1  111.3939313 +1  122.0322700 +1     5     4     6
  H     1.11627884 +1  109.0651924 +1  115.6699512 +1     5     4    19
  H     1.11626322 +1  111.9952679 +1  120.4256737 +1     6     5     7
  H     1.12848100 +1  110.6557615 +1  117.1149981 +1     6     5    21
  H     1.03226459 +1  109.4762723 +1  159.6364832 +1     7     6     5
  H     1.03269660 +1  111.1414226 +1  121.1260826 +1     8     1     9
  H     1.12862196 +1  111.3948360 +1  122.0219343 +1     9     8    10
  H     1.11626670 +1  109.0771585 +1  115.6762038 +1     9     8    25
  H     1.11624898 +1  111.9961260 +1  120.4321022 +1    10     9    11
  H     1.12850826 +1  110.6497936 +1  117.1118854 +1    10     9    27
  H     1.03225587 +1  109.4713712 +1  159.5839827 +1    11    10     9
  H     1.03268653 +1  111.1132476 +1 -117.5534730 +1     2     1    16
  H     1.03231663 +1  111.7510837 +1  117.6807944 +1     3     1    17
  H     1.03230590 +1  111.7569645 +1  117.6148509 +1     4     1    18
  H     1.03263104 +1  109.6764460 +1  115.3655501 +1     7     6    23
  H     1.03228669 +1  111.7459483 +1  117.5918906 +1     8     1    24
  H     1.03265983 +1  109.6743533 +1  115.3736397 +1    11    10    29
  C     1.12862561 +1   37.1148830 +1  -38.9509529 +1    13    12     2
  C     1.12858909 +1   40.0611212 +1   36.1241184 +1    14     3    15