21 benI ... acetone 1.05From 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 1.05) 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 -4.127762522 -0.000171745 -3.977126967 C -3.978440905 0.003743205 -5.187041651 C -2.591569467 0.013900367 -5.790070908 C -5.181914572 -0.001543948 -6.103445178 H -2.058860693 0.891302153 -5.426702283 H -2.047900848 -0.858511619 -5.430942361 H -2.598500320 0.016492239 -6.875353199 H -5.794092454 0.870099978 -5.878641527 H -5.783193997 -0.881796250 -5.882813224 H -4.917869826 0.002610894 -7.156112584 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.139 |