21 benI ... acetone 1.25From 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 1.25) 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 -4.598136681 -0.000246590 -4.403610744 C -4.448815064 0.003668360 -5.613525428 C -3.061943626 0.013825522 -6.216554685 C -5.652288731 -0.001618793 -6.529928955 H -2.529234852 0.891227308 -5.853186060 H -2.518275007 -0.858586464 -5.857426138 H -3.068874479 0.016417394 -7.301836976 H -6.264466613 0.870025133 -6.305125304 H -6.253568156 -0.881871095 -6.309297001 H -5.388243985 0.002536049 -7.582596361 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.716 |