PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
trans-Ni(II)Cl2.(H2O)2
3596 trans-Ni(II)Cl2.(H2O)2
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ΔHf: -155.3 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.
SHIFT=200 UHF LET GNORM=1.0 TRIPLET PM7
trans-Ni(II)Cl2.(H2O)2
H=-155.3 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.87186134 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.19212574 +1 90.0336393 +1 0.0000000 +0 1 2 0
O 1.87147330 +1 179.1075141 +1 84.9179046 +1 1 2 3
Cl 2.18934741 +1 90.1021283 +1 179.9885158 +1 1 2 3
H 1.00328702 +1 107.4320486 +1 -31.6151969 +1 2 1 3
H 1.00202849 +1 107.4275568 +1 -110.6877158 +1 2 1 6
H 1.00267483 +1 107.7785435 +1 147.6457393 +1 4 1 5
H 1.00188442 +1 107.7177324 +1 -111.0079569 +1 4 1 8