Accuracy

Co(III)N6(2plus) (FAMYEX)   3454 Co(III)N6(2+) (FAMYEX)

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    #  Species Formula
  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
  3461 Co(III)O2N4(+) (OXENCO)C6H16N4O4Co
  3462 Co(III)N6(+) (NIXGEG) (Geo)C6H18N6O4Co
  3463 Co(III)N6(+) (NIXGEG)C6H18N6O4Co
  3464 Co(CO)5 cationC5O5Co


ΔHf: 252.3 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 PM7
Co(III)N6(2+) (FAMYEX)
 H=252.3 HR=PW91D
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.92166403 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.04330526 +1   88.1574693 +1    0.0000000 +0     1     2     0
  N     2.06116136 +1   92.0194364 +1  179.7483436 +1     1     3     2
  O     1.22877368 +1  117.4847904 +1 -136.1594991 +1     2     1     3
  O     1.22891100 +1  117.5834048 +1 -179.8617030 +1     2     1     5
  N     2.04302799 +1   88.1755765 +1  -43.9982712 +1     1     2     5
  N     2.04180096 +1   88.3352871 +1   87.7206041 +1     1     2     7
  N     2.04200347 +1   88.3126588 +1   92.3251686 +1     1     2     8
  H     1.01857099 +1  115.7215940 +1 -138.0812116 +1     3     1     2
  H     1.02092025 +1  113.8763069 +1 -125.1987326 +1     3     1    10
  H     1.02208777 +1  112.3355698 +1  -17.4325343 +1     4     1     3
  H     1.02212053 +1  112.2864175 +1  120.1383792 +1     4     1    12
  H     1.02273873 +1  111.4170585 +1  119.9482495 +1     4     1    13
  H     1.01847239 +1  115.5740431 +1  138.1480436 +1     7     1     2
  H     1.04201679 +1  105.0562434 +1 -118.3497846 +1     7     1    15
  H     1.01845585 +1  115.1937284 +1 -139.7523837 +1     8     1     2
  H     1.04149477 +1  105.1102138 +1  118.4583080 +1     8     1    17
  H     1.01848335 +1  115.3479009 +1  139.9625341 +1     9     1     2
  H     1.02084787 +1  114.0302557 +1  125.1168893 +1     9     1    19
  H     1.04199713 +1  104.9634316 +1 -116.4886457 +1     3     1    11
  H     1.02098369 +1  113.8592539 +1 -116.5429754 +1     7     1    16
  H     1.02087149 +1  114.0141288 +1  116.5349279 +1     8     1    18
  H     1.04169469 +1  105.0164193 +1  116.4405981 +1     9     1    20