PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
inf2(ch3s)r
5447 InF2(CH3S) (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.
SHIFT=80 PULAY PM7
InF2(CH3S)
<In-F> <><> <In-S> GR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.99721400 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.90570044 +1 125.4721702 +1 0.0000000 +0 1 2 0
S 2.41598900 +1 118.4180409 +1 -179.9742403 +1 1 2 3
C 1.81924686 +1 106.4453023 +1 -0.0235171 +1 4 1 2
H 1.09892649 +1 107.3209215 +1 179.9821247 +1 5 4 1
H 1.09590403 +1 113.2179965 +1 118.2376090 +1 5 4 6
H 1.09588886 +1 113.2230731 +1 123.3975878 +1 5 4 7