Accuracy

Co(III)O2N4(plus) (OXENCO)   3461 Co(III)O2N4(+) (OXENCO)

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    #  Species Formula
  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
  3461 Co(III)O2N4(+) (OXENCO) C6H16N4O4Co
  3462 Co(III)N6(+) (NIXGEG) (Geo)C6H18N6O4Co
  3463 Co(III)N6(+) (NIXGEG)C6H18N6O4Co
  3464 Co(CO)5 cationC5O5Co
  3465 Co(CO)5 cation (Geo)C5O5Co
  3466 Co(III)N4CO (AMGXCO01) (Geo)C9H19N4O5Co
  3467 Co(III)N4CO (AMGXCO01)C9H19N4O5Co
  3468 Co(II)(H2O)6(2+) (NAZVOZ) (Geo)H12O6Co
  3469 Co(II)(H2O)6H12O6Co
  3470 Co(II)(H2O)6 (Geo)H12O6Co
  3471 Co(II)(Acac)3(-) (IKEYAY) (Geo)C15H21O6Co


ΔHf: -96.0 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.
  
 CHARGE=1 UHF PM7
Co(III)O2N4(+) (OXENCO)
 H=-96.0 HR=PW91D
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.04480220 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.02305074 +1   86.1337089 +1    0.0000000 +0     1     2     0
  O     1.89616001 +1   87.7754818 +1  -84.7953134 +1     1     2     3
  O     1.89790709 +1  175.6267668 +1   31.2431187 +1     1     2     4
  C     1.32441701 +1  110.4001340 +1  -39.0305916 +1     5     1     2
  C     1.32574718 +1  110.3828279 +1  171.3172307 +1     4     1     2
  N     2.04713413 +1   98.8467103 +1 -178.8233406 +1     1     2     4
  N     2.01977824 +1   96.9019515 +1   86.9655546 +1     1     2     8
  O     1.19799660 +1  122.4645291 +1 -160.5279807 +1     7     4     1
  O     1.19784838 +1  122.7189888 +1 -160.5929838 +1     6     5     1
  H     1.02816405 +1  106.1316964 +1  137.1158830 +1     2     1     3
  H     1.02068265 +1  112.4428977 +1  134.5932753 +1     3     1     2
  H     1.03902996 +1  102.2739414 +1  115.8714023 +1     3     1    13
  H     1.04106244 +1   99.1131975 +1 -156.4674196 +1     8     1     2
  H     1.01684400 +1  118.4718200 +1  116.6069871 +1     8     1    15
  H     2.13158735 +1   93.5012861 +1  -86.8890646 +1     2     1    12
  H     1.80986446 +1   66.7942183 +1 -145.9914663 +1    17     2     1
  H     2.14286871 +1  104.5901183 +1  147.7171357 +1     3     1    14
  H     1.79263271 +1   66.5202219 +1 -137.0941084 +1    19     3     1
  H     2.17844769 +1  133.4341772 +1  145.7659193 +1     8     1    16
  H     1.79761281 +1   64.3591919 +1  -69.8745540 +1    21     8     1
  H     2.18093381 +1  133.8740764 +1 -111.3797845 +1     9     1     2
  H     1.81045541 +1   63.7172191 +1  -52.0246575 +1    23     9     1
  H     1.01743018 +1  115.8065452 +1 -152.1424907 +1     2     1    17
  C     1.11613632 +1   36.2568256 +1   38.0984715 +1    20    19     3
  C     1.11623915 +1   40.1792032 +1   34.7621664 +1    21     8    22
  C     1.12705877 +1   35.7522154 +1   39.0773694 +1    24    23     9
  C     1.12809497 +1   42.6979285 +1   33.0639076 +1    17     2    18
  H     1.03475248 +1  103.5228518 +1 -125.1541258 +1     9     1    23
  H     1.01775575 +1  114.5484936 +1 -117.8359117 +1     9     1    30