21 benI ... acetone 1.50From 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 1.5) 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 -5.186104380 -0.000340146 -4.936715464 C -5.036782763 0.003574804 -6.146630148 C -3.649911325 0.013731966 -6.749659405 C -6.240256430 -0.001712349 -7.063033675 H -3.117202551 0.891133752 -6.386290780 H -3.106242706 -0.858680020 -6.390530858 H -3.656842178 0.016323838 -7.834941696 H -6.852434312 0.869931577 -6.838230024 H -6.841535855 -0.881964651 -6.842401721 H -5.976211684 0.002442493 -8.115701081 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.676 |