21 benI ... acetone 0.95From 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 0.95) Tags: X-bond, iodine Structure:
22
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 -3.892575443 -0.000134323 -3.763885079 C -3.743253826 0.003780627 -4.973799763 C -2.356382388 0.013937789 -5.576829020 C -4.946727493 -0.001506526 -5.890203290 H -1.823673614 0.891339575 -5.213460395 H -1.812713769 -0.858474197 -5.217700473 H -2.363313241 0.016529661 -6.662111311 H -5.558905375 0.870137400 -5.665399639 H -5.548006918 -0.881758828 -5.669571336 H -4.682682747 0.002648316 -6.942870696 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.381 |