03 methane ... Br2From 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: dispersion,bromine Structure:
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C 0.050957671 0.055164191 -0.032925885 H -1.024445640 0.072269161 0.117546172 H 0.508348983 -0.636912672 0.667869998 H 0.450713107 1.050360674 0.135265329 H 0.274236028 -0.252091989 -1.050343280 Br -1.227140046 -3.025541086 -0.588241171 Br -2.087810866 -5.109690789 -0.960898622 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.3 | |
| SCS-MI-CCSD/CBS | yes | -1.371 | |
| SCS-CCSD/CBS | yes | -1.324 | |
| CCSD/CBS | yes | -1.083 | |
| MP2.5/CBS | yes | -1.345 | |
| MP3/CBS | yes | -1.173 | |
| SCS-MI-MP2/CBS | yes | -1.28 | |
| SCS-MP2/CBS | yes | -1.074 | |
| MP2/CBS | yes | -1.518 | |
| MP2/TZ | yes | -0.952 | |
| MP2/aDZ | yes | -1.034 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -1.275 | |
| PM6-D3H4X/N/A | no | -2.14 |