PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mn(co)(no)3
3253 Mn(CO)(NO)3
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ΔHf: -60.6 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.
PULAY PM7
Mn(CO)(NO)3
H=-60.64 HR=PW91D
N 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Mn 1.72843842 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.89564664 +1 97.9217599 +1 0.0000000 +0 2 1 0
N 1.75461480 +1 124.7359302 +1 -100.6747777 +1 2 1 3
N 1.78956902 +1 120.5277354 +1 -139.6390635 +1 2 1 4
O 1.14097691 +1 142.3659644 +1 -177.8311030 +1 3 1 2
O 1.21611310 +1 86.4962977 +1 -88.2320842 +1 1 3 2
O 1.22599378 +1 63.1870064 +1 -109.1251526 +1 5 1 2
O 1.17744383 +1 86.6341545 +1 -172.3504513 +1 4 1 2