PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
fe(co)2(no)2
3363 Fe(CO)2(NO)2
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ΔHf: -75.0 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.
PULAY PM7
Fe(CO)2(NO)2
H=-75.0 HR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Fe 1.79814435 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.79823901 +1 89.3672726 +1 0.0000000 +0 2 1 0
N 1.65021232 +1 131.6522081 +1 -88.7043092 +1 2 1 3
N 1.65004876 +1 89.5412754 +1 -139.2513171 +1 2 1 4
O 1.14845855 +1 133.3327418 +1 178.0945147 +1 3 1 2
O 1.14849386 +1 133.3161005 +1 178.2627137 +1 1 3 2
O 1.18605702 +1 128.3695426 +1 -179.8181372 +1 5 1 2
O 1.18627112 +1 153.8632870 +1 -170.9835208 +1 4 1 2