28 CH3I ... ben 0.90From 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 0.9) 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 -0.270197169 -2.960317002 1.903679490 C 0.004324090 -5.063727702 1.892659971 H 0.008728310 -5.397435010 0.859736635 H 0.953175899 -5.281659377 2.372827919 H -0.817747164 -5.513823334 2.440323658 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.999 |