PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ni(ii)(h2o)6
3538 Ni(II)(H2O)6
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ΔHf: 55.7 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.
CHARGE=2 UHF SHIFT=80 TRIPLET PM7
Ni(II)(H2O)6
H=55.7 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.87608467 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.87685458 +1 89.0170270 +1 0.0000000 +0 1 2 0
O 1.87533364 +1 90.5459301 +1 91.1899259 +1 1 2 3
O 1.87582350 +1 89.8579272 +1 89.8008474 +1 1 2 4
O 1.87730856 +1 90.1247281 +1 90.0945285 +1 1 2 5
O 1.87532447 +1 90.4117351 +1 179.5581420 +1 1 6 2
H 1.00921262 +1 110.5788097 +1 87.2754303 +1 2 1 3
H 1.00813143 +1 110.7912708 +1 109.1978955 +1 2 1 8
H 1.00652013 +1 111.9310630 +1 -16.0732079 +1 7 1 3
H 1.00941601 +1 110.5576948 +1 109.9429943 +1 7 1 10
H 1.00725631 +1 111.0515027 +1 -21.1106590 +1 4 1 2
H 1.00905009 +1 110.5584525 +1 109.5390168 +1 4 1 12
H 1.00810559 +1 110.5597759 +1 -164.8551464 +1 6 1 2
H 1.01000632 +1 110.1493797 +1 -108.7948740 +1 6 1 14
H 1.00606338 +1 111.8860707 +1 111.7747217 +1 3 1 2
H 1.00868178 +1 111.0073402 +1 -110.3221585 +1 3 1 16
H 1.00828198 +1 110.8532883 +1 74.0525872 +1 5 1 2
H 1.00936954 +1 110.5384191 +1 109.1090343 +1 5 1 18