Accuracy
Fe(CO)5 (FOJBOV)
3368 Fe(CO)5 (FOJBOV)
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Geometry predicted using PM7
ΔHf: -173.3 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)5 (FOJBOV)
H=-173.3 HR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.77636948 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.75781569 +1 99.8451331 +1 0.0000000 +0 1 2 0
C 1.75543039 +1 100.8409979 +1 -90.0119880 +1 1 2 3
C 1.75772411 +1 100.5394530 +1 -90.0033725 +1 1 2 4
C 1.75560286 +1 100.7951735 +1 -90.0017750 +1 1 2 5
O 1.14999401 +1 140.1295997 +1 -179.9930775 +1 2 3 1
O 1.15625720 +1 137.6480978 +1 -179.9900089 +1 3 2 1
O 1.15691688 +1 138.4436122 +1 179.9726779 +1 4 2 1
O 1.15647059 +1 138.7728645 +1 179.9889154 +1 5 2 1
O 1.15692858 +1 138.4005720 +1 -179.9922201 +1 6 2 1