01 methane ... F2From 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,fluorine Structure:
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C -0.099779142 -0.049213106 -0.049809806 H -0.812383509 0.769437899 -0.053814782 H -0.386626161 -0.773928179 0.705768112 H 0.890551861 0.333663823 0.175221084 H -0.089826477 -0.524172039 -1.025860985 F -1.055049793 -3.072557852 -0.601705876 F -1.471602008 -4.387243371 -0.835378773 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.491 | |
| SCS-MI-CCSD/CBS | yes | -0.515 | |
| SCS-CCSD/CBS | yes | -0.501 | |
| CCSD/CBS | yes | -0.385 | |
| MP2.5/CBS | yes | -0.485 | |
| MP3/CBS | yes | -0.427 | |
| SCS-MI-MP2/CBS | yes | -0.42 | |
| SCS-MP2/CBS | yes | -0.365 | |
| MP2/CBS | yes | -0.543 | |
| MP2/TZ | yes | -0.251 | |
| MP2/aDZ | yes | -0.372 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -0.481 | |
| PM6-D3H4X/N/A | no | 0.08 |