PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mn_ifpsr
5918 Manganese I F PH2 SH (Geo)
(Previous)
(Back)
(Next)
REF: DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
PM7
Manganese I F PH2 SH
<Mn-I> <Mn-F><> <Mn-P><><> <Mn-S> GR=B88_LYP
Mn 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.50400000 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.75100000 +1 133.4694480 +1 0.0000000 +0 1 2 0
P 2.26900000 +1 107.0531268 +1 -79.5082305 +1 1 2 3
S 2.15800000 +1 107.4627380 +1 143.5105730 +1 1 2 3
H 1.51874972 +1 105.4331173 +1 -72.7940436 +1 4 1 2
H 1.51843439 +1 107.1757851 +1 -179.8884751 +1 4 1 2
H 1.36200601 +1 97.3132974 +1 -94.9753229 +1 5 1 2