PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ni(ii)(nh3)4r
3512 Ni(II)(NH3)4 (Geo)
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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 PULAY SHIFT=80 SYMMETRY OPEN(8,5) PM7
Ni(II)(NH3)4
<Ni-N> GR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.00501300 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.00501300 +0 89.8715718 +1 0.0000000 +0 1 2 0
N 2.00501300 +0 91.5035363 +1 -179.9886223 +1 1 3 2
N 2.00501300 +0 88.8261637 +1 179.9967324 +1 1 2 3
H 1.02972490 +1 114.5528740 +1 0.0017435 +1 2 1 3
H 1.03089618 +1 112.7979675 +1 120.1329631 +1 2 1 6
H 1.03084977 +1 112.7814170 +1 119.7675191 +1 2 1 7
H 1.02941082 +1 114.6117652 +1 -179.9108593 +1 3 1 2
H 1.03110538 +1 112.7162023 +1 120.0255055 +1 3 1 9
H 1.03105638 +1 112.6942177 +1 119.9588331 +1 3 1 10
H 1.02943893 +1 114.6146906 +1 -0.0646344 +1 4 1 3
H 1.03110817 +1 112.7188821 +1 120.0243257 +1 4 1 12
H 1.03106003 +1 112.7016167 +1 119.9691659 +1 4 1 13
H 1.02971502 +1 114.5729025 +1 179.8708842 +1 5 1 2
H 1.03092099 +1 112.7950426 +1 120.1349409 +1 5 1 15
H 1.03086706 +1 112.7871679 +1 119.7615446 +1 5 1 16