39 methanol ... fluoromethaneFrom 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: H-bond(O-XC),fluorine Structure:
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H 0.855171335 -0.000008119 -0.588786261 O 0.271546070 0.000016357 0.175592508 C 1.084050448 0.000001807 1.335251990 H 0.417831608 -0.000002486 2.192984764 H 1.718489566 -0.886312946 1.398035525 H 1.718498554 0.886309236 1.398050411 F 1.125857154 0.000004199 -2.561576197 C -0.184637333 -0.000001453 -3.025415783 H -0.166928581 -0.000001809 -4.110978064 H -0.686098066 -0.888580071 -2.654737004 H -0.686105119 0.888573338 -2.654737429 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.893 | |
| SCS-MI-CCSD/CBS | yes | -3.889 | |
| SCS-CCSD/CBS | yes | -3.776 | |
| CCSD/CBS | yes | -3.636 | |
| MP2.5/CBS | yes | -3.779 | |
| MP3/CBS | yes | -3.75 | |
| SCS-MI-MP2/CBS | yes | -3.82 | |
| SCS-MP2/CBS | yes | -3.361 | |
| MP2/CBS | yes | -3.809 | |
| MP2/TZ | yes | -3.151 | |
| MP2/aDZ | yes | -3.315 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -3.538 | |
| PM6-D3H4X/N/A | no | 0.79 |