08 trichloromethane ... 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,iodine Structure:
10
C -0.000028509 -0.000461929 2.158149022 Cl -1.454063734 0.838777303 1.616235012 Cl 1.454144531 0.838659727 1.616208515 Cl -0.000087400 -1.679795034 1.617802938 H 0.000005696 0.000267325 3.239305949 C -0.000023095 0.000461919 -1.900304972 H 0.000024593 -0.001407092 -2.986061026 H -0.885500277 -0.510272086 -1.535173451 H 0.885623343 -0.510121803 -1.535137023 H -0.000093238 1.023638315 -1.537792773 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.146 | |
| SCS-MI-CCSD/CBS | yes | -1.24 | |
| SCS-CCSD/CBS | yes | -1.22 | |
| CCSD/CBS | yes | -0.914 | |
| MP2.5/CBS | yes | -1.12 | |
| MP3/CBS | yes | -0.955 | |
| SCS-MI-MP2/CBS | yes | -0.979 | |
| SCS-MP2/CBS | yes | -0.829 | |
| MP2/CBS | yes | -1.284 | |
| MP2/TZ | yes | -0.692 | |
| MP2/aDZ | yes | -0.922 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -1.085 | |
| PM6-D3H4X/N/A | no | -1.78 |