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

co(ii)(h2o)6   3470 Co(II)(H2O)6

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3460 Co(III)N4O2(+) (AETXCO) (Geo)C6H16N4O4Co
  3461 Co(III)N4O2(+) (AETXCO)C6H16N4O4Co
  3462 Co(III)O2N4(+) (OXENCO)C6H16N4O4Co
  3463 Co(III)N6(+) (NIXGEG) (Geo)C6H18N6O4Co
  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)6 H12O6Co
  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


ΔHf: 58.3 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 UHF QUARTET PM7
Co(II)(H2O)6
 H=58.3 HR=PW91D
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.00320299 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.14323936 +1  106.8246135 +1    0.0000000 +0     1     2     0
  O     2.12710771 +1  102.7165459 +1  109.4517207 +1     1     2     3
  O     2.14288469 +1   73.5891946 +1   70.7502629 +1     1     2     4
  O     2.12676478 +1   77.1438300 +1  109.3073972 +1     1     2     5
  O     2.00354067 +1  102.8272337 +1  179.5787845 +1     1     6     2
  H     0.99877076 +1  104.9729893 +1  -83.3856145 +1     2     1     3
  H     1.01709439 +1  102.9756081 +1 -106.4668685 +1     2     1     8
  H     1.01645592 +1  102.8465734 +1   10.7744621 +1     7     1     3
  H     0.99851176 +1  105.5147545 +1 -106.6019028 +1     7     1    10
  H     0.98123490 +1  128.6064128 +1  -56.6512448 +1     4     1     2
  H     0.98572173 +1  114.5390924 +1 -136.5890837 +1     4     1    12
  H     0.98181636 +1  127.1964711 +1 -118.8502452 +1     6     1     2
  H     0.98653601 +1  113.8851106 +1  133.1459290 +1     6     1    14
  H     0.98203334 +1  128.1836372 +1   60.6462171 +1     3     1     2
  H     0.98746610 +1  109.6165594 +1 -130.1216805 +1     3     1    16
  H     0.98214981 +1  128.2822051 +1  119.9885085 +1     5     1     2
  H     0.98751330 +1  109.4670694 +1  129.8744804 +1     5     1    18