PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
nickel(ii) tetrachloride D4h
3607 Nickel(II) tetrachloride D4h
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ΔHf: -130.1 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.
I.P.: -3.8 eV, 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 SYMMETRY OPEN(8,5) PULAY SHIFT=80 PM7
Nickel(II) tetrachloride D4h
H=-130.1 HR=PW91D I=-3.8 IR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.28687886 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.28687886 +1 180.0000000 +1 0.0000000 +0 1 2 0
Cl 2.28687886 +1 90.0000000 +1 0.0000000 +1 1 2 3
Cl 2.28687886 +1 90.0000000 +1 180.0000000 +1 1 2 4