Accuracy

Co(III)N6(plus) (NIXGEG)   3463 Co(III)N6(+) (NIXGEG)

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    #  Species Formula
  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
  3472 Co(III)N4O2(+) (NITNCO) (Geo)C6H20N6O6Co
  3473 Co(III)N4O2(+) (NITNCO)C6H20N6O6Co


ΔHf: 27.9 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.
  
 CHARGE=1 UHF PM7
Co(III)N6(+) (NIXGEG)
 H=27.9 HR=PW91D
  N     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Co     2.05574599 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.05130933 +1   82.9415154 +1    0.0000000 +0     2     1     0
  N     2.03754004 +1   86.9304874 +1   92.4331496 +1     2     1     3
  N     2.03088851 +1   86.5110490 +1  174.4526649 +1     2     1     4
  N     1.93910582 +1   95.9064780 +1  -87.3713959 +1     2     1     5
  N     1.90901038 +1   93.7748746 +1 -177.3208197 +1     2     6     1
  C     1.50791137 +1  113.1775456 +1    0.8920398 +1     1     2     3
  C     1.49755460 +1  111.0252097 +1  -21.9976269 +1     3     2     1
  C     1.50290183 +1  103.5863479 +1 -120.0260748 +1     1     2     8
  C     1.50864617 +1  108.2567676 +1    0.0822238 +1     4     2     1
  C     1.50268671 +1  103.4973340 +1 -119.4160463 +1     1     2    10
  C     1.55280122 +1  109.1988030 +1  -47.7845022 +1    12     1     2
  H     1.02207328 +1  110.7564666 +1  124.1452312 +1     3     2     9
  H     1.04950586 +1  103.6898889 +1  115.0171894 +1     3     2    14
  H     1.05503841 +1  102.3474772 +1  115.7167449 +1     4     2    11
  H     1.02230339 +1  116.2284315 +1  117.5012606 +1     4     2    16
  H     1.04661580 +1  103.8966044 +1 -121.0461778 +1     5     2     1
  H     1.02829586 +1  110.8052372 +1 -115.9506039 +1     5     2    18
  H     1.11386813 +1  111.1945496 +1  141.7743924 +1     8     1     2
  H     1.11272353 +1  110.0480143 +1  116.5641139 +1     8     1    20
  H     1.11526734 +1  111.6074691 +1  160.0310358 +1     9     3     2
  H     1.11345460 +1  108.6317852 +1  116.6878466 +1     9     3    22
  H     1.11126919 +1  112.7247226 +1  170.8839036 +1    10     1     2
  H     1.12274554 +1  108.6721269 +1  117.8109679 +1    10     1    24
  H     1.10974467 +1  109.2006483 +1  -95.7222338 +1    11     4     2
  H     1.11877033 +1  110.5720290 +1 -117.4687349 +1    11     4    26
  H     1.11134033 +1  112.5640664 +1 -123.1000080 +1    12     1    13
  H     1.12175615 +1  108.5233585 +1 -117.7436408 +1    12     1    28
  H     1.10912565 +1  111.2254240 +1  -73.7107382 +1    13    12     1
  H     1.11910757 +1  108.8802157 +1 -117.3665195 +1    13    12    30
  O     1.23543380 +1  118.6665253 +1  -83.6609230 +1     6     2     1
  O     1.23029072 +1  119.6850197 +1  174.4214940 +1     6     2    32
  O     1.20945484 +1  131.5848741 +1 -138.8171061 +1     7     2     5
  O     1.25730112 +1  105.4726216 +1 -174.6079997 +1     7     2    34