05 fluoromethane ... 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,fluorine Structure:
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C 0.005918650 -0.003496527 1.853878993 F -1.172542855 0.674817567 1.614587488 H 0.830709843 0.546048289 1.407962789 H -0.056058041 -0.993747823 1.410355380 H 0.156078035 -0.088328739 2.927069055 C 0.017128682 -0.009767481 -1.680303942 H -0.063241616 0.035668447 -2.761803854 H -0.841686927 -0.534736175 -1.274267671 H 0.927869926 -0.535377764 -1.409431408 H 0.042730234 0.996996750 -1.275640625 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.751 | |
| SCS-MI-CCSD/CBS | yes | -0.813 | |
| SCS-CCSD/CBS | yes | -0.801 | |
| CCSD/CBS | yes | -0.616 | |
| MP2.5/CBS | yes | -0.686 | |
| MP3/CBS | yes | -0.674 | |
| SCS-MI-MP2/CBS | yes | -0.533 | |
| SCS-MP2/CBS | yes | -0.456 | |
| MP2/CBS | yes | -0.697 | |
| MP2/TZ | yes | -0.385 | |
| MP2/aDZ | yes | -0.493 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -0.585 | |
| PM6-D3H4X/N/A | no | -0.79 |