27 bromomethane ... benzeneFrom Dataset: X40: Noncovalent interactions of halogenated moleculesDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: X-π,bromine Structure:
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H 0.007708134 0.214277133 0.052325531 C 0.010385622 0.200473849 1.133644571 C 1.217878091 0.246168636 1.828432064 C 1.221255777 0.223183280 3.221703755 C 0.017504067 0.154434365 3.920526125 C -1.189794814 0.108384428 3.226223411 C -1.193620703 0.131422512 1.832737209 H 2.152051476 0.294829039 1.285814970 H 2.158358824 0.255184368 3.760583554 H 0.020469186 0.133277566 5.001767838 H -2.123727010 0.050629146 3.768357732 H -2.130144916 0.090891901 1.293508374 Br -0.037667189 -3.295073415 1.773239996 C 0.090914423 -5.222622362 1.868971791 H 0.022220220 -5.618700696 0.863215296 H 1.044380918 -5.477357114 2.315266587 H -0.725846390 -5.587601469 2.479578125 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.814 | |
| SCS-MI-CCSD/CBS | yes | -1.919 | |
| SCS-CCSD/CBS | yes | -1.913 | |
| CCSD/CBS | yes | -1.361 | |
| MP2.5/CBS | yes | -2.037 | |
| MP3/CBS | yes | -1.376 | |
| SCS-MI-MP2/CBS | yes | -1.975 | |
| SCS-MP2/CBS | yes | -1.809 | |
| MP2/CBS | yes | -2.698 | |
| MP2/TZ | yes | -1.883 | |
| MP2/aDZ | yes | -2.133 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -1.965 | |
| PM6-D3H4X/N/A | no | -2.63 |