PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
yttrium(i) fluoride
4582 Yttrium(I) fluoride
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ΔHf: -42.4 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.
Dipole: 2.3 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.: 4.1 eV, 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.
UHF SHIFT=20 FIELD=(0.01,0.02, 0.03) PM7
Yttrium(I) fluoride
DR=PW91D D=2.291 I=4.133 IR=PW91D H=-42.4 HR=PW91D
F 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Y 2.05124235 +1 0.0000000 +0 0.0000000 +0 1 0 0