Accuracy
al(iii)c3i(-) (maimal)
5872 Al(III)C3I(-) (MAIMAL)
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Geometry predicted using PM7
ΔHf: -90.8 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.
CHARGE=-1 PM7
Al(III)C3I(-) (MAIMAL)
H=-90.8 HR=PW91D
I 0.18469489 +1 0.00093901 +1 -0.00007392 +1
Al 2.89299776 +1 0.00101289 +1 -0.00036129 +1
C 3.22504854 +1 2.04552311 +1 0.00277681 +1
C 3.22585838 +1 -1.02790881 +1 1.76717216 +1
C 3.22642459 +1 -1.01991018 +1 -1.77115648 +1
H 4.09145245 +1 2.64755318 +1 0.01115110 +1
H 2.63883645 +1 2.02560717 +1 -0.93570232 +1
H 2.60358363 +1 2.05118018 +1 0.91585301 +1
H 4.10095929 +1 -1.32841089 +1 2.27464796 +1
H 2.60847046 +1 -1.82619630 +1 1.32173213 +1
H 2.63780045 +1 -0.21103721 +1 2.22517662 +1
H 4.09399845 +1 -1.31413000 +1 -2.29555383 +1
H 2.60585819 +1 -0.23214461 +1 -2.23251385 +1
H 2.64027192 +1 -1.82206388 +1 -1.28357814 +1