PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Ni(III)S4(-) (TROPNJ)
3581 Ni(III)S4(-) (TROPNJ)
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ΔHf: 92.8 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 UHF QUARTET PM7
Ni(III)S4(-) (TROPNJ)
H=92.8 HR=PW91D
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.24742901 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.24712989 +1 93.7104231 +1 0.0000000 +0 1 2 0
C 1.69241768 +1 99.4021008 +1 0.1425129 +1 2 1 3
C 1.39933667 +1 123.7356481 +1 -0.0120744 +1 4 2 1
C 1.41512275 +1 115.3420915 +1 179.9725163 +1 4 2 5
C 1.41512595 +1 120.9237734 +1 179.7362704 +1 5 4 2
N 1.16014501 +1 178.7533213 +1 -157.9939393 +1 7 5 4
N 1.16013905 +1 143.1231987 +1 -179.9683978 +1 6 2 4
S 2.24727651 +1 117.9508497 +1 124.5683041 +1 1 3 2
S 2.24727324 +1 117.7399828 +1 124.4527163 +1 1 2 4
C 1.69166076 +1 99.4819539 +1 124.4813669 +1 10 1 3
C 1.40004371 +1 123.6892047 +1 -0.0896701 +1 12 10 1
C 1.41502095 +1 115.4375628 +1 179.9272887 +1 12 10 13
C 1.41502603 +1 120.9217565 +1 179.9610151 +1 13 12 10
N 1.16015276 +1 143.2201314 +1 179.9754264 +1 14 10 12
N 1.16007315 +1 178.7348248 +1 158.2379862 +1 15 13 12