21 benI ... acetone 1.00From 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 1.0) 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 -4.010094900 -0.000153022 -3.870438853 C -3.860773283 0.003761928 -5.080353537 C -2.473901845 0.013919090 -5.683382794 C -5.064246950 -0.001525225 -5.996757064 H -1.941193071 0.891320876 -5.320014169 H -1.930233226 -0.858492896 -5.324254247 H -2.480832698 0.016510962 -6.768665085 H -5.676424832 0.870118701 -5.771953413 H -5.665526375 -0.881777527 -5.776125110 H -4.800202204 0.002629617 -7.049424470 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.387 |