PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Ni(II)Cl3.H2O
3604 Ni(II)Cl3.H2O
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ΔHf: -188.1 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=-1 TRIPLET UHF PM7
Ni(II)Cl3.H2O
H=-188.1 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.92463968 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.18628395 +1 112.6750350 +1 0.0000000 +0 1 2 0
Cl 2.23093640 +1 89.4847371 +1 122.2354885 +1 1 2 3
Cl 2.22669855 +1 90.5704746 +1 113.4528129 +1 1 2 4
H 1.00956916 +1 98.0648661 +1 114.0373172 +1 2 1 5
H 1.00915644 +1 97.6153470 +1 -103.4927991 +1 2 1 6