06 chloromethane ... 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,chlorine Structure:
10
C 0.052125307 -0.031919514 1.840660293 Cl -1.491715802 0.847207403 1.755184684 H 0.811909110 0.554725768 1.338264649 H -0.067811208 -0.989274688 1.347792712 H 0.311197296 -0.173143788 2.883203118 C 0.039754322 -0.020606284 -1.707314590 H -0.032276711 0.011046812 -2.789939015 H -0.826637179 -0.533296965 -1.301345967 H 0.944658983 -0.549439507 -1.423219897 H 0.069552712 0.991693192 -1.316575906 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.98 | |
| SCS-MI-CCSD/CBS | yes | -1.065 | |
| SCS-CCSD/CBS | yes | -1.047 | |
| CCSD/CBS | yes | -0.808 | |
| MP2.5/CBS | yes | -0.947 | |
| MP3/CBS | yes | -0.883 | |
| SCS-MI-MP2/CBS | yes | -0.787 | |
| SCS-MP2/CBS | yes | -0.673 | |
| MP2/CBS | yes | -1.012 | |
| MP2/TZ | yes | -0.618 | |
| MP2/aDZ | yes | -0.739 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -0.854 | |
| PM6-D3H4X/N/A | no | -1.2 |