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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.
SHIFT=10 PULAY SHIFT=80 Fe(CO)4(C2H4) <Fe-C2H4> <Fe-CO> <> <Fe-C> GR=PW91D Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 XX 1.00000000 +0 0.0000000 +0 0.0000000 +0 1 0 0 XX 1.00000000 +0 90.0000000 +0 0.0000000 +0 2 1 0 C 2.13000000 +1 90.0000000 +0 90.0000000 +0 1 2 3 0.0000 C 1.81400000 +1 102.5791588 +1 -90.0000000 +0 1 2 3 0.0000 C 1.79700000 +1 89.6145747 +1 88.8906154 +1 1 4 2 0.0000 C 1.71053301 +1 77.7730475 +1 179.7053897 +1 1 4 2 0.0000 C 1.79568568 +1 89.4506865 +1 -89.4307262 +1 1 4 2 0.0000 O 2.93183215 +1 101.8261792 +1 -89.9919477 +1 1 2 3 0.0000 O 2.97055565 +1 89.4018920 +1 87.6272142 +1 1 4 2 0.0000 O 2.89634321 +1 77.1564999 +1 179.6992117 +1 1 4 2 0.0000 O 2.97070686 +1 89.2510700 +1 -88.1661947 +1 1 4 2 0.0000 C 1.35191532 +1 70.1751552 +1 -0.1152844 +1 4 1 2 0.0000 H 1.08845931 +1 123.0993210 +1 98.6979194 +1 4 13 1 0.0000 H 1.08843071 +1 123.0938822 +1 -98.4853662 +1 4 13 1 0.0000 H 1.08957212 +1 123.1181373 +1 99.0353301 +1 13 4 1 0.0000 H 1.08954945 +1 123.1245364 +1 -99.3624851 +1 13 4 1 0.0000