21 benI ... acetone 0.80From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.8) Tags: X-bond, iodine Structure:
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C -0.436019870 -0.000001503 1.035407288 C 0.589762206 -0.000013214 1.978500062 C 1.922247312 -0.000006201 1.571695588 C 2.228266034 -0.000021972 0.212569121 C 1.211087138 -0.000006405 -0.740153580 H -1.469242030 -0.000001950 1.352224613 H 0.343101091 -0.000008425 3.031629685 H 2.714694228 0.000011502 2.307032918 H 3.260261396 -0.000026554 -0.111551520 H 1.450707808 -0.000010108 -1.793985522 C -0.120402824 0.000022122 -0.323575940 I -1.658224104 0.000221203 -1.738019970 O -3.539794823 -0.000078189 -3.444022246 C -3.390473206 0.003836761 -4.653936930 C -2.003601768 0.013993923 -5.256966187 C -4.593946873 -0.001450392 -5.570340457 H -1.470892994 0.891395709 -4.893597562 H -1.459933149 -0.858418063 -4.897837640 H -2.010532621 0.016585795 -6.342248478 H -5.206124755 0.870193534 -5.345536806 H -5.195226298 -0.881702694 -5.349708503 H -4.329902127 0.002704450 -6.623007863 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 1.578 |