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

Co(III)N4O2(plus) (AETXCO)   3461 Co(III)N4O2(+) (AETXCO)

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    #  Species Formula
  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
  3460 Co(III)N4O2(+) (AETXCO) (Geo)C6H16N4O4Co
  3461 Co(III)N4O2(+) (AETXCO) C6H16N4O4Co
  3462 Co(III)O2N4(+) (OXENCO)C6H16N4O4Co
  3463 Co(III)N6(+) (NIXGEG) (Geo)C6H18N6O4Co
  3464 Co(III)N6(+) (NIXGEG)C6H18N6O4Co
  3465 Co(CO)5 cationC5O5Co
  3466 Co(CO)5 cation (Geo)C5O5Co
  3467 Co(III)N4CO (AMGXCO01) (Geo)C9H19N4O5Co
  3468 Co(III)N4CO (AMGXCO01)C9H19N4O5Co
  3469 Co(II)(H2O)6(2+) (NAZVOZ) (Geo)H12O6Co
  3470 Co(II)(H2O)6H12O6Co
  3471 Co(II)(H2O)6 (Geo)H12O6Co


ΔHf: -93.9 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.
  
 UHF CHARGE=1 PM7
Co(III)N4O2(+) (AETXCO)
 H=-93.9 HR=PW91D
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.88878351 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.90280690 +1   87.6973873 +1    0.0000000 +0     1     2     0
  N     2.02070690 +1   92.6812948 +1  -85.7561540 +1     1     2     3
  N     2.03872263 +1   84.0625029 +1  -94.1443993 +1     1     2     4
  N     2.04007906 +1  177.5023593 +1 -161.6489300 +1     1     2     5
  N     2.02030575 +1   91.1173111 +1   85.7665018 +1     1     2     3
  O     2.21157814 +1  139.7744609 +1    3.3525759 +1     2     1     3
  O     2.20589945 +1  139.3994566 +1   -1.2887335 +1     3     1     2
  H     2.14379777 +1  104.8663589 +1 -149.9355722 +1     4     1     2
  H     1.79308868 +1   66.4823087 +1 -132.2350846 +1    10     4     1
  H     2.18397194 +1  129.2812026 +1  -80.5294373 +1     6     1     2
  H     1.80685021 +1   64.1161620 +1   42.6383944 +1    12     6     1
  H     2.18358622 +1  129.2593227 +1  124.0357904 +1     6     1    12
  H     1.80663372 +1   64.1346629 +1  -42.5421382 +1    14     6     1
  H     2.14370888 +1  104.9381163 +1  149.8659429 +1     7     1     2
  H     1.79326563 +1   66.4830337 +1  132.2184828 +1    16     7     1
  H     1.02050391 +1  116.2713508 +1   96.7543866 +1     4     1    10
  H     1.03844688 +1  101.1265033 +1  116.9289392 +1     4     1    18
  H     1.01059472 +1  115.1361669 +1  118.5446425 +1     5     1     2
  H     1.03569754 +1  100.2882371 +1 -116.6655324 +1     5     1    20
  H     1.01109644 +1  114.2320744 +1 -115.9941862 +1     5     1    21
  H     1.02651747 +1  118.0535743 +1  117.9655953 +1     6     1    14
  H     1.02042253 +1  116.1739172 +1  -96.8889305 +1     7     1    16
  H     1.03851942 +1  100.9881836 +1 -116.7568283 +1     7     1    24
  C     1.11013936 +1   41.6263744 +1   33.8351848 +1    10     4    11
  C     1.10972550 +1   39.5290382 +1  -35.3036917 +1    12     6    13
  C     1.12783030 +1   35.8147891 +1   38.2218305 +1    15    14     6
  C     1.11007989 +1   41.6057888 +1  -33.8298866 +1    16     7    17
  C     1.19720510 +1   30.1972062 +1   -3.1017092 +1     8     2     1
  C     1.32642296 +1  111.8830516 +1    0.2210716 +1     3     1     9