PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
c6h5ir
5831 Iodobenzene (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
Iodobenzene
<> <C-I> GR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.39215016 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.13365000 +1 119.2261343 +1 0.0000000 +0 2 1 0
C 1.39205314 +1 121.5121686 +1 -179.9817867 +1 2 1 3
C 1.39459336 +1 118.9404966 +1 0.0194462 +1 4 2 1
C 1.39365477 +1 120.2874993 +1 0.0055534 +1 5 4 2
C 1.39365152 +1 120.0370265 +1 -0.0181923 +1 6 5 4
H 1.08993640 +1 121.7547322 +1 -0.0350231 +1 1 2 3
H 1.08918507 +1 119.9637818 +1 179.9846293 +1 6 5 4
H 1.08950647 +1 120.0348152 +1 179.9903609 +1 7 6 5
H 1.08993576 +1 121.7660739 +1 -179.9878032 +1 4 2 1
H 1.08956982 +1 119.6999740 +1 -179.9973208 +1 5 4 2