PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
aluminum trisoxalate
1833 Aluminum trisoxalate
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ΔHf: -618.4 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.
CHARGE=-3 PM7
Aluminum trisoxalate
H=-618.4 HR=PW91D
Al 0.00004334 +1 -0.00080459 +1 -0.00103225 +1
O 1.98356470 +1 0.05967744 +1 -0.00519039 +1
O 0.15387738 +1 1.97708381 +1 0.00868760 +1
O -1.98014263 +1 0.05056088 +1 -0.10628958 +1
O -0.03962618 +1 -1.98179648 +1 0.09855460 +1
O -0.10810443 +1 0.00126456 +1 -1.98185583 +1
O -0.00919399 +1 -0.11502523 +1 1.98002593 +1
C 2.45742681 +1 1.25658759 +1 -0.00267779 +1
C 1.37160197 +1 2.39460113 +1 0.00754886 +1
C -1.31561795 +1 0.02837105 +1 -2.42670590 +1
C -2.42684068 +1 0.06152006 +1 -1.31345620 +1
C -0.05209666 +1 -2.43189010 +1 1.30447621 +1
C -0.03890792 +1 -1.32400174 +1 2.42061552 +1
O -0.07321802 +1 -3.62600739 +1 1.57609477 +1
O -0.05474778 +1 -1.60467120 +1 3.61273306 +1
O 3.65693675 +1 1.50480529 +1 -0.00675762 +1
O 1.67617410 +1 3.58100604 +1 0.01331679 +1
O -1.59324002 +1 0.02980848 +1 -3.61973490 +1
O -3.61973824 +1 0.09463868 +1 -1.58899522 +1