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

cis-Ni(II)(OH)2.(H2O)2r   3524 cis-Ni(II)(OH)2.(H2O)2 (Geo)

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    #  Species Formula
  3514 Ni(II)(CN)4 (Geo)C4N4Ni
  3515 Pentacyanonickelate(II) ion (Geo)C5N5Ni
  3516 Pentacyanonickelate(II) ionC5N5Ni
  3517 Ni(II)(NH3)6H18N6Ni
  3518 Ni(II)(NH3)6 (Geo)H18N6Ni
  3519 Ni(II)(en)3 (Geo)C6H24N6Ni
  3520 Ni(II)N6(2+) (AEAMNI10) (Geo)C8H26N6Ni
  3521 Nickel phthalocyanine (Geo)C32H16N8Ni
  3522 Nickel monoxideONi
  3523 cis-Ni(II)(OH)2.(H2O)2H6O4Ni
  3524 cis-Ni(II)(OH)2.(H2O)2 (Geo) H6O4Ni
  3525 trans-Ni(II)(OH)2.(H2O)2H6O4Ni
  3526 trans-Ni(II)(OH)2.(H2O)2 (Geo)H6O4Ni
  3527 Ni(II)(OH).(H2O)3H7O4Ni
  3528 Ni(II)(H2O)4H8O4Ni
  3529 Ni(II)(H2O)4 (Geo)H8O4Ni
  3530 Ni(CO)4C4O4Ni
  3531 Ni(CO)4 (Geo)C4O4Ni
  3532 Ni(CO)3NOC3NO4Ni
  3533 Ni(CO)3NO (Geo)C3NO4Ni
  3534 Ni(II)C4N (VAXSUI) (Geo)C13H17NO4Ni


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.
  
 SHIFT=80 PM7
cis-Ni(II)(OH)2.(H2O)2
 <Ni-O> <Ni-O> GR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.00773900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.82808400 +1  147.1058021 +1  180.0000000 +0     1     2     0
  O     1.73228629 +1   97.4371490 +1   87.6672268 +1     1     2     3
  O     1.70763620 +1   81.3653726 +1  159.5137056 +1     1     2     4
  H     0.99364871 +1   94.8101626 +1 -153.2349570 +1     2     1     3
  H     1.04114779 +1   85.3707797 +1 -101.2335360 +1     2     1     6
  H     0.96500493 +1  107.9364463 +1  -30.6103124 +1     4     1     2
  H     1.66147313 +1   75.0304065 +1 -112.6131895 +1     4     1     8
  H     1.00087956 +1  100.5865848 +1 -172.4423786 +1     3     1     2
  H     0.96265078 +1  108.7866231 +1  118.8442121 +1     5     1     2