Accuracy
fe(co)3(c3h6)i
5920 Fe(CO)3(C3H6)I
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Geometry predicted using PM7
ΔHf: -82.1 kcal/mol, REF: G.Pilcher and H. A. Skinner, The Chemistry of the Metal-Carbon Bond, F. R. Hartley and S. Patai, Eds., Wiley, New York, pp. 43-90 (1982).
UHF TRIPLET KING PM7
Fe(CO)3(C3H6)I
HR=PS1982 H=-82.1
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.02166191 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.59540035 +1 180.0438244 +1 180.0000000 +0 1 2 0
C 1.84404555 +1 88.2910189 +1 56.5947319 +1 1 2 3
C 2.08684634 +1 81.4517904 +1 91.0476854 +1 1 2 4
C 1.84076988 +1 88.4858796 +1 91.0918082 +1 1 2 5
O 1.14379839 +1 129.8180172 +1 -179.3020663 +1 4 2 1
O 1.13408378 +1 125.8009154 +1 -179.8541734 +1 5 2 1
O 1.14410973 +1 129.8681734 +1 179.5760640 +1 6 2 1
C 1.47361130 +1 89.9520908 +1 -172.2586854 +1 2 1 5
C 1.34687135 +1 123.6576549 +1 -80.8054282 +1 10 2 1
H 1.09291695 +1 115.8381942 +1 -117.8653900 +1 2 1 10
H 1.09198392 +1 116.6238878 +1 -124.4674492 +1 2 1 12
H 1.09536400 +1 116.1090123 +1 -178.2982942 +1 10 2 11
H 1.07727011 +1 124.5301745 +1 -3.8893848 +1 11 10 2
H 1.07878944 +1 122.9462805 +1 -177.3839247 +1 11 10 15