07 trifluoromethane ... methaneFrom 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: induction,bromine Structure:
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C 0.000023411 0.000105759 2.053285735 F -1.082526715 0.625339904 1.589816968 F 1.082627682 0.625237764 1.589922249 F -0.000023860 -1.249820225 1.589264753 H -0.000041960 -0.000280062 3.138092074 C -0.000010064 -0.000082573 -1.743091435 H -0.000003612 0.000105999 -2.828619365 H -0.885658535 -0.511600583 -1.379811314 H 0.885727513 -0.511445556 -1.379800941 H -0.000101440 1.022550877 -1.379525404 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.691 | |
| SCS-MI-CCSD/CBS | yes | -0.722 | |
| SCS-CCSD/CBS | yes | -0.711 | |
| CCSD/CBS | yes | -0.541 | |
| MP2.5/CBS | yes | -0.587 | |
| MP3/CBS | yes | -0.568 | |
| SCS-MI-MP2/CBS | yes | -0.466 | |
| SCS-MP2/CBS | yes | -0.378 | |
| MP2/CBS | yes | -0.605 | |
| MP2/TZ | yes | -0.232 | |
| MP2/aDZ | yes | -0.409 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -0.353 | |
| PM6-D3H4X/N/A | no | -0.74 |