28 CH3I ... ben 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-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 -0.213023963 -3.320070118 1.886131883 C 0.061497296 -5.423480818 1.875112364 H 0.065901516 -5.757188126 0.842189028 H 1.010349105 -5.641412493 2.355280312 H -0.760573958 -5.873576450 2.422776051 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.518 |