21 benI ... acetone 0.90From 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 0.9) 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 -3.774981903 -0.000115611 -3.657264135 C -3.625660286 0.003799339 -4.867178819 C -2.238788848 0.013956501 -5.470208076 C -4.829133953 -0.001487814 -5.783582346 H -1.706080074 0.891358287 -5.106839451 H -1.695120229 -0.858455485 -5.111079529 H -2.245719701 0.016548373 -6.555490367 H -5.441311835 0.870156112 -5.558778695 H -5.430413378 -0.881740116 -5.562950392 H -4.565089207 0.002667028 -6.836249752 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.872 |