PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
chi3r
6134 Iodoform (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.
PM7
Iodoform
<C-H> <C-I><I-C-H> GR=PW91D
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.09060000 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.18311200 +1 105.7922410 +1 0.0000000 +0 2 1 0
I 2.17403702 +1 106.3130222 +1 119.8906576 +1 2 1 3
I 2.17385972 +1 106.3114492 +1 120.2075077 +1 2 1 4