PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ca(ii)cl4o2(2-) (dilxol)
2792 Ca(II)Cl4O2(2-) (DILXOL)
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ΔHf: -377.7 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.
CHARGE=-2 PM7
Ca(II)Cl4O2(2-) (DILXOL)
H=-377.7 HR=PW91D
Ca 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.62217370 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.71832478 +1 138.0646256 +1 0.0000000 +0 1 2 0
O 2.36979992 +1 76.9722795 +1 -46.3903384 +1 1 2 3
H 0.97825023 +1 107.8275342 +1 -163.2731626 +1 4 1 2
H 0.97745676 +1 107.9480137 +1 111.2869880 +1 4 1 5
Cl 2.66853132 +1 69.9001376 +1 104.9999608 +1 1 4 2
Cl 2.66446444 +1 107.9218917 +1 178.0822351 +1 1 2 4
O 2.40568696 +1 92.2931027 +1 -70.2000459 +1 1 2 8
H 0.98014911 +1 107.0003816 +1 -147.4379423 +1 9 1 2
H 0.97792186 +1 107.5659313 +1 -111.1650294 +1 9 1 10