Accuracy
Ni(II)O6(2plus) (JERNID)
3540 Ni(II)O6(2+) (JERNID)
(Previous)
(Back)
(Next)
Geometry predicted using PM7
ΔHf: 54.4 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 TRIPLET PM7
Ni(II)O6(2+) (JERNID)
H=54.4 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.89432805 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.89632204 +1 109.6932418 +1 0.0000000 +0 1 2 0
O 1.88270121 +1 82.6002567 +1 87.6342816 +1 1 2 3
O 1.89675435 +1 83.1192338 +1 -166.0979959 +1 1 4 2
O 1.89902495 +1 86.5494521 +1 108.1843567 +1 1 2 4
O 1.88230900 +1 87.3552467 +1 82.3371450 +1 1 2 6
H 1.00256094 +1 113.7722404 +1 -2.8908294 +1 2 1 3
H 1.01163072 +1 108.8990175 +1 -109.2124741 +1 2 1 8
H 1.01153796 +1 108.8700778 +1 -101.1928839 +1 3 1 2
H 1.00000257 +1 116.3784622 +1 111.3334702 +1 3 1 10
H 1.01143312 +1 108.9510441 +1 132.3733482 +1 4 1 2
H 1.00845545 +1 109.7214374 +1 107.5186480 +1 4 1 12
H 1.00743763 +1 111.0988558 +1 84.9692982 +1 5 1 7
H 1.00265293 +1 113.5700185 +1 -111.9119082 +1 5 1 14
H 1.00227732 +1 113.9761173 +1 -9.6867789 +1 6 1 2
H 1.00091700 +1 114.8532716 +1 -115.3532548 +1 6 1 16
H 1.01338571 +1 108.0565359 +1 -115.8105221 +1 7 1 2
H 1.01212230 +1 107.9329296 +1 105.9109020 +1 7 1 18