PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bismuth trifluoride
8188 Bismuth trifluoride
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ΔHf: -89.5 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: 5.8 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.
I.P.: 12.0 eV, REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
PM7
Bismuth trifluoride
I=12 IR=LLNBS82 H=-89.5 HR=PW91D D=5.8 DR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
F 1.69208705 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 1.72833568 +1 124.0317286 +1 0.0000000 +0 1 2 0
F 1.72137937 +1 125.6116931 +1 168.4542586 +1 1 2 3