PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
dimethyl bismuth fluoride
8179 Dimethyl bismuth fluoride
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ΔHf: -14.8 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.
Dipole: 4.8 Debye, 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
Dimethyl bismuth fluoride
H=-14.8 HR=PW91D D=4.8 DR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.94550284 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.30519993 +1 95.0966917 +1 0.0000000 +0 1 2 0
C 2.30523226 +1 95.0652831 +1 95.9890498 +1 1 2 3
H 1.09065771 +1 107.6533583 +1 35.6604805 +1 3 1 2
H 1.08377984 +1 108.9589373 +1 120.2444065 +1 3 1 5
H 1.08652985 +1 107.7321456 +1 121.4289315 +1 3 1 6
H 1.08364129 +1 109.2558561 +1 -150.0854185 +1 4 1 2
H 1.09115047 +1 107.3475363 +1 120.2502999 +1 4 1 8
H 1.08626548 +1 107.7655106 +1 118.2193535 +1 4 1 9