28 CH3I ... ben 0.95From 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 0.95) Tags: X-π, iodine Structure:
17
H 0.022106668 0.337720036 0.044305376 C 0.026919353 0.297157256 1.127793236 C 1.232420009 0.374285365 1.823206501 C 1.238505395 0.318303850 3.215636232 C 0.039447508 0.184540972 3.913255170 C -1.166219961 0.107113476 3.218629152 C -1.172980038 0.163913404 1.825514693 H 2.165532440 0.474316067 1.280310128 H 2.176629361 0.375131147 3.756175076 H 0.044716980 0.137040660 4.996380563 H -2.098861603 -0.000562861 3.760947121 H -2.110703107 0.101604635 1.284610113 I -0.241588680 -3.140331272 1.894898969 C 0.032932579 -5.243741972 1.883879450 H 0.037336799 -5.577449280 0.850956114 H 0.981784388 -5.461673647 2.364047398 H -0.789138675 -5.693837604 2.431543137 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.163 |