PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
scandium triiodide
6145 Scandium triiodide
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ΔHf: -80.3 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.
SYMMETRY PM7
Scandium triiodide
H=-80.31 HR=PW91D
I 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Sc 2.68139417 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.68139417 +1 120.0000000 +1 0.0000000 +0 2 1 0
I 2.68139417 +1 120.0000000 +1 180.0000000 +1 2 1 3