21 benI ... acetone 2.00From 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 2.0) 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 -6.362039778 -0.000527259 -6.002924906 C -6.212718161 0.003387691 -7.212839590 C -4.825846723 0.013544853 -7.815868847 C -7.416191828 -0.001899462 -8.129243117 H -4.293137949 0.890946639 -7.452500222 H -4.282178104 -0.858867133 -7.456740300 H -4.832777576 0.016136725 -8.901151138 H -8.028369710 0.869744464 -7.904439466 H -8.017471253 -0.882151764 -7.908611163 H -7.152147082 0.002255380 -9.181910523 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.104 |