PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
methyl iron(iii) dihydroxider
3349 Methyl iron(III) dihydroxide (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
Methyl iron(III) dihydroxide
<Fe-O> <><> <Fe-C> GR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.74653200 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.86930425 +1 83.1599585 +1 0.0000000 +0 1 2 0
C 1.93225600 +1 151.1885520 +1 -176.7249787 +1 1 2 3
H 0.97589482 +1 123.1105826 +1 12.7178527 +1 2 1 3
H 0.94953576 +1 117.3989825 +1 103.1505526 +1 3 1 2
H 1.09212212 +1 113.3245844 +1 123.8066753 +1 4 1 2
H 1.09679155 +1 109.4753856 +1 120.3794504 +1 4 1 7
H 1.09842023 +1 108.9946955 +1 119.2260208 +1 4 1 8