PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ni(co)3no
3532 Ni(CO)3NO
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ΔHf: -89.0 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.
UHF PM7
Ni(CO)3NO
H=-89.0 HR=PW91D
Ni 0.19379269 +1 -0.03728834 +1 0.10679758 +1
C 1.99001325 +1 -0.25770250 +1 -0.09111895 +1
O 3.11555818 +1 -0.42953385 +1 -0.21017345 +1
N -1.02077868 +1 -0.62090888 +1 -1.16828122 +1
O -0.13632141 +1 -0.02071830 +1 -1.63640506 +1
C -0.66164498 +1 -1.10906310 +1 1.30254785 +1
O -1.22945116 +1 -1.73795849 +1 2.07427917 +1
C 0.44108766 +1 1.92509829 +1 0.41027907 +1
O -0.56021644 +1 1.45010667 +1 0.76789982 +1