02 methane ... Cl2From 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,chlorine Structure:
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C -0.029223000 -0.304334000 -0.044139000 Cl -2.190285388 -2.636684923 -0.981703134 Cl -3.492714388 -4.043406923 -1.546246134 H -1.013963000 0.140625000 -0.150390000 H -0.061190000 -1.086463000 0.708351000 H 0.678304000 0.459656000 0.262535000 H 0.286077000 -0.724543000 -0.994403000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.079 | |
| SCS-MI-CCSD/CBS | yes | -1.141 | |
| SCS-CCSD/CBS | yes | -1.105 | |
| CCSD/CBS | yes | -0.893 | |
| MP2.5/CBS | yes | -1.112 | |
| MP3/CBS | yes | -0.971 | |
| SCS-MI-MP2/CBS | yes | -1.043 | |
| SCS-MP2/CBS | yes | -0.875 | |
| MP2/CBS | yes | -1.252 | |
| MP2/TZ | yes | -0.722 | |
| MP2/aDZ | yes | -0.846 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -1.002 | |
| PM6-D3H4X/N/A | no | -1.38 |