PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
yttrium(ii) sulfide
4595 Yttrium(II) sulfide
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ΔHf: 14.7 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: 5.7 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 FIELD=(0.01,0.01,0.03) PM7
Yttrium(II) sulfide
DR=PW91D I=4.092 D=5.678 IR=PW91D H=14.7 HR=PW91D
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Y 2.23672602 +1 0.0000000 +0 0.0000000 +0 1 0 0