PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ni(ii)(nh3)6r
3518 Ni(II)(NH3)6 (Geo)
(Previous)
(Back)
(Next)
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 OPEN(8,5) SHIFT=80 PM7
Ni(II)(NH3)6
<Ni-N> GR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.96288300 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.97438736 +1 115.1315670 +1 0.0000000 +0 1 2 0
N 1.97233583 +1 115.5204104 +1 -113.8581602 +1 1 2 3
N 1.97223668 +1 99.0491176 +1 122.3725929 +1 1 2 3
N 4.21745756 +1 51.1212233 +1 -5.5937623 +1 1 2 5
H 1.00961852 +1 112.4894695 +1 66.5897884 +1 6 1 2
H 1.00888685 +1 108.2065859 +1 -118.3199083 +1 6 1 7
H 1.02890320 +1 113.8359097 +1 113.0037443 +1 5 1 2
H 1.04104404 +1 110.5110271 +1 -119.1906793 +1 5 1 9
H 1.02927749 +1 113.9529941 +1 -118.3237732 +1 4 1 2
H 1.02889639 +1 114.0569763 +1 121.5847622 +1 4 1 11
H 1.03953587 +1 110.4853579 +1 -121.8682258 +1 3 1 2
H 1.02905643 +1 113.7006006 +1 -119.0274281 +1 3 1 13
H 1.02921741 +1 114.3048639 +1 3.7068919 +1 2 1 3
H 1.03812673 +1 110.0976911 +1 -119.4543424 +1 2 1 15
N 4.24183140 +1 130.2509619 +1 -173.3447568 +1 1 2 6
H 1.00921622 +1 111.9808991 +1 164.5072795 +1 17 1 2
H 1.00923173 +1 112.0097060 +1 -120.5873042 +1 17 1 18
H 1.02991753 +1 113.9222180 +1 -118.8712994 +1 2 1 16
H 1.02886753 +1 114.2417858 +1 -121.4695928 +1 3 1 14
H 1.03939876 +1 110.2496839 +1 119.1806771 +1 4 1 12
H 1.02871229 +1 113.9464091 +1 -119.3916623 +1 5 1 10
H 1.00990925 +1 115.1826604 +1 -119.0913627 +1 6 1 8
H 1.00875920 +1 111.6493404 +1 -119.4754173 +1 17 1 19