PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
inf2(me2s)(plus)
5448 InF2(Me2S)(+)
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ΔHf: 51.4 kcal/mol, 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.
CHARGE=1 PM7
InF2(Me2S)(+)
H=51.4 HR=PW91D
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.89161999 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.89162863 +1 138.4139987 +1 0.0000000 +0 1 2 0
S 2.52225986 +1 110.8164849 +1 -177.0724838 +1 1 2 3
C 1.78387705 +1 106.1955401 +1 33.9788882 +1 4 1 2
H 1.10924460 +1 111.2794092 +1 -179.0403936 +1 5 4 1
H 1.11156093 +1 112.0303461 +1 116.5585321 +1 5 4 6
H 1.10325068 +1 117.2212346 +1 122.2821612 +1 5 4 7
C 1.78419603 +1 106.0583531 +1 110.1803482 +1 4 1 5
H 1.10919912 +1 111.2709658 +1 178.0989384 +1 9 4 1
H 1.11163552 +1 112.0928045 +1 -116.5515803 +1 9 4 10
H 1.10317638 +1 117.1758262 +1 -122.3130273 +1 9 4 11