Accuracy

Co(III)N4CO (AMGXCO01)   3467 Co(III)N4CO (AMGXCO01)

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    #  Species Formula
  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
  3474 Co(III)(ox)3C6O12Co
  3475 Co(iii)(ox)3 (Geo)C6O12Co
  3476 Cobalt(I) fluoride (Geo)FCo
  3477 Cobalt(III) oxide fluorideOFCo


ΔHf: -131.7 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 PM7
Co(III)N4CO (AMGXCO01)
 H=-131.7 HR=PW91D
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.94296950 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.95296818 +1   79.0320304 +1    0.0000000 +0     1     2     0
  C     1.86581920 +1   94.0446951 +1   94.3213667 +1     1     2     3
  O     2.14505366 +1   85.0631794 +1 -179.6113266 +1     1     2     4
  O     2.90383820 +1  154.2632182 +1   67.2433004 +1     1     2     5
  N     1.96306918 +1  101.1900605 +1 -153.4785073 +1     1     2     6
  C     1.32351586 +1  119.0125584 +1    0.6492242 +1     2     1     3
  C     1.35077680 +1  117.4771174 +1  170.1777477 +1     7     1     2
  O     1.36454613 +1  122.5175136 +1  177.9962707 +1     2     1     8
  O     1.26307435 +1  120.6138973 +1 -174.8712023 +1     7     1     9
  C     1.48088734 +1  126.1084914 +1  179.2363158 +1     8     2     1
  C     1.47886093 +1  125.0547262 +1 -179.3801630 +1     9     7     1
  H     1.08299765 +1  108.6009707 +1  -59.3420725 +1     4     1     2
  H     1.08231436 +1  108.5988628 +1 -119.9991755 +1     4     1    14
  H     1.08460231 +1  107.3365346 +1 -120.1805948 +1     4     1    15
  H     3.24835996 +1  138.6705882 +1   20.9243356 +1     3     1     2
  H     1.77354205 +1   54.6049793 +1 -173.2033633 +1    17     3     1
  H     1.77288772 +1   60.2481812 +1   89.6929429 +1    18    17     3
  H     2.91007413 +1  148.4361368 +1 -141.1462754 +1     9     7    13
  H     1.77204648 +1   93.7409363 +1  -69.8256062 +1    20     9     7
  H     1.77260518 +1   71.8522383 +1  -56.9414936 +1    20     9    21
  H     0.97614425 +1  103.1872495 +1  -99.6360822 +1     5     1     2
  H     0.97798491 +1  101.0803051 +1 -109.1688954 +1     5     1    23
  H     1.10227907 +1  111.2378571 +1  117.4094155 +1    12     8     2
  H     1.10151947 +1  111.5013943 +1  119.7920675 +1    12     8    25
  H     1.10359734 +1  112.1228191 +1  120.2740782 +1    12     8    26
  H     1.10063914 +1  111.5948434 +1 -114.3996481 +1    13     9     7
  H     1.09783559 +1  112.4247471 +1 -121.3598498 +1    13     9    28
  H     1.10641110 +1  110.7517550 +1 -120.0382193 +1    13     9    29
  H     1.10145247 +1   67.7197483 +1   24.0428322 +1     6     1     2
  H     1.06312688 +1  102.2605453 +1   -3.6686528 +1    10     2     1
  C     1.33996032 +1  117.5229909 +1  -22.2865186 +1     3     1    17
  C     1.46259825 +1  112.7278971 +1  -38.2632966 +1     9     7    20
  C     1.10662751 +1   36.3395013 +1  -37.9818059 +1    18    17    19
  C     1.10273361 +1   61.8669638 +1   38.2385897 +1    20     9    22
  N     1.33004921 +1  111.7809722 +1   -2.4741576 +1    34     9     7
  O     1.49690746 +1  167.7987354 +1  -28.1724718 +1    31     6     1