PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
yttrium(iii) trifluoride
4584 Yttrium(III) trifluoride
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ΔHf: -308.0 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.
I.P.: 8.7 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.
SYMMETRY PM7
Yttrium(III) trifluoride
IR=PW91D I=8.707 H=-308.0 HR=PW91D
F 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Y 2.04658669 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 2.04658669 +1 120.0000000 +1 0.0000000 +0 2 1 0
F 2.04658669 +1 120.0000000 +1 180.0000000 +1 2 1 3