21 benI ... acetone 1.10From 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 1.1) 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 -4.245356062 -0.000190456 -4.083747911 C -4.096034445 0.003724494 -5.293662595 C -2.709163007 0.013881656 -5.896691852 C -5.299508112 -0.001562659 -6.210066122 H -2.176454233 0.891283442 -5.533323227 H -2.165494388 -0.858530330 -5.537563305 H -2.716093860 0.016473528 -6.981974143 H -5.911685994 0.870081267 -5.985262471 H -5.900787537 -0.881814961 -5.989434168 H -5.035463366 0.002592183 -7.262733528 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.786 |