Accuracy
FeC6I (ALCOFE10)
5922 FeC6I (ALCOFE10)
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Geometry predicted using PM7
ΔHf: -97.1 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
FeC6I (ALCOFE10)
H=-97.1 HR=PW91D
Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.63172101 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.78462887 +1 105.5030866 +1 0.0000000 +0 1 2 0
O 1.14988025 +1 135.2480847 +1 -179.6803866 +1 3 2 1
C 2.75940763 +1 146.8750263 +1 -109.7629420 +1 1 2 3
C 2.18050654 +1 86.6937395 +1 0.0843374 +1 1 2 5
O 2.98389834 +1 89.5489702 +1 -163.0787643 +1 1 2 6
O 2.90031395 +1 156.0651815 +1 36.8261833 +1 1 2 7
C 1.14144249 +1 40.8405384 +1 0.1593674 +1 7 2 1
C 1.19777749 +1 30.8212573 +1 145.0449426 +1 8 1 2
C 1.51216050 +1 55.5847996 +1 34.2714166 +1 5 1 2
H 1.10290790 +1 132.8189072 +1 92.5978731 +1 5 1 11
H 1.09969881 +1 101.7967214 +1 -89.8628163 +1 6 1 2
H 1.09446918 +1 118.1462154 +1 119.9561719 +1 6 1 13
H 1.10490039 +1 121.9751257 +1 168.6747604 +1 5 1 12
H 1.09650682 +1 116.2634618 +1 122.3457278 +1 11 5 1