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

Co(III)N4O2(plus) (NITNCO)   3474 Co(III)N4O2(+) (NITNCO)

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    #  Species Formula
  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
  3472 Co(II)(Acac)3(-) (IKEYAY) (Geo)C15H21O6Co
  3473 Co(III)N4O2(+) (NITNCO) (Geo)C6H20N6O6Co
  3474 Co(III)N4O2(+) (NITNCO) C6H20N6O6Co
  3475 Co(III)(ox)3C6O12Co
  3476 Co(iii)(ox)3 (Geo)C6O12Co
  3477 Cobalt(I) fluoride (Geo)FCo
  3478 Cobalt(III) oxide fluorideOFCo
  3479 CoF2F2Co
  3480 Cobalt trifluorideF3Co
  3481 Co(CO)3Si (FUZMAO) (Geo)C4O4F3SiCo
  3482 Co(II)S4 (TACACO10) (Geo)C10H14S4Co
  3483 Co(II)S4 (TACACO10)C10H14S4Co
  3484 Co(III)S6 (MEDTCO10) (Geo)C9H21S6Co


ΔHf: -39.2 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)N4O2(+) (NITNCO)
 H=-39.2 HR=PW91D
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.04133437 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.05060953 +1   88.1648244 +1    0.0000000 +0     1     2     0
  O     1.94523412 +1   83.0850717 +1  102.0393845 +1     1     2     3
  O     2.15279556 +1   84.8314918 +1 -133.5711184 +1     4     1     2
  O     2.17309875 +1  145.4502651 +1   -0.2833780 +1     4     1     5
  N     2.04090561 +1   97.1862139 +1  179.8902700 +1     1     4     2
  N     2.05047117 +1   91.8394385 +1   78.1905802 +1     1     2     4
  O     1.94368304 +1   96.6603217 +1  101.6751730 +1     1     2     8
  C     1.50953908 +1  117.0368889 +1  124.6268028 +1     7     1     4
  C     1.51236570 +1  121.2832392 +1  137.7173429 +1     8     1     2
  N     1.32761983 +1  117.2850794 +1  -47.1149193 +1     9     1     2
  C     1.52944099 +1  110.0493689 +1  -67.8391789 +1    10     7     1
  O     1.23817116 +1  114.1724136 +1    1.5119173 +1    12     9     1
  O     1.19772393 +1  118.4451099 +1  179.1285891 +1    12     9    14
  H     2.12517664 +1   97.6143840 +1  -70.2840886 +1     2     1     3
  H     1.79824911 +1   66.2908131 +1  168.4431776 +1    16     2     1
  H     2.42969559 +1   75.2838935 +1 -105.5912656 +1    17    16     2
  H     1.76256719 +1   75.3116776 +1  104.3758429 +1    18    17    16
  H     2.13023456 +1  105.4482305 +1   70.1998770 +1     3     1     2
  H     1.79263541 +1   66.1019252 +1 -162.0910971 +1    20     3     1
  H     1.02647058 +1  106.6087453 +1  -98.5562471 +1     2     1    16
  H     1.02874366 +1  104.7745785 +1 -112.9343075 +1     2     1    22
  H     1.02813096 +1  104.6647131 +1   94.5190622 +1     3     1    20
  H     1.03261309 +1  102.7420383 +1  113.2126547 +1     3     1    24
  H     1.02853477 +1  105.0884678 +1 -124.3750693 +1     7     1    10
  H     1.02651013 +1  106.6267247 +1 -113.0681376 +1     7     1    26
  H     1.03236055 +1  102.8700360 +1  124.3384605 +1     8     1    11
  H     1.02822796 +1  104.6372341 +1  113.4526508 +1     8     1    28
  H     1.11439667 +1  110.0223467 +1 -122.2086770 +1    10     7    13
  H     1.11781189 +1  107.2315076 +1 -116.3739703 +1    10     7    30
  H     1.11528886 +1  109.5184733 +1  179.0288384 +1    11     8     1
  H     1.11633866 +1  107.3479843 +1  115.9076983 +1    11     8    32
  H     1.10955362 +1  111.0515260 +1  -51.5776989 +1    13    10     7
  H     1.11542950 +1  109.3179974 +1 -115.0868504 +1    13    10    34
  C     1.11427065 +1   36.4313292 +1   64.6713458 +1    17    16    18
  C     1.11530821 +1   64.2728880 +1  -38.3674370 +1    18    17    19
  C     1.11520841 +1   36.5965579 +1   41.0288735 +1    21    20     3
  N     1.19790994 +1   32.3851932 +1    0.7091685 +1     6     4     1