PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
scandium(iii) oxide iodide
5898 Scandium(III) oxide iodide
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ΔHf: -74.9 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: 5.6 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.: 6.1 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.
PM7
Scandium(III) oxide iodide
I=6.10 IR=PW91D D=5.56 DR=PW91D H=-74.88 HR=PW91D
Sc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.65684070 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.65738888 +1 179.9868749 +1 180.0000000 +0 1 2 0