PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cr(no)4
3167 Cr(NO)4
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ΔHf: -32.6 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 PULAY PM7
Cr(NO)4
H=-32.6 HR=PW91D
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cr 1.77148493 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.78591417 +1 96.1055726 +1 0.0000000 +0 2 1 0
N 1.78652622 +1 96.1799134 +1 -92.6986173 +1 2 1 3
N 1.77171032 +1 162.1017425 +1 -133.9868814 +1 2 1 4
O 1.16200745 +1 138.2510730 +1 -179.4588486 +1 3 1 2
O 1.19691721 +1 142.0315286 +1 172.4234766 +1 1 3 2
O 1.19702578 +1 164.6153826 +1 -176.9095689 +1 5 1 2
O 1.16191162 +1 138.3544989 +1 179.4659338 +1 4 1 2