10 chloromethane dimerFrom 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: dipole-dipole,chlorine Structure:
10
C 0.301152114 -0.173118099 2.764480435 Cl -0.024870834 -0.077582132 1.017161127 H 1.247502252 0.314602623 2.964654708 H 0.346131151 -1.217442126 3.048836143 H -0.501709016 0.328185531 3.291345152 C -0.248215463 0.147563142 -2.354598055 Cl -0.430872029 0.266976908 -4.121110990 H -1.097215819 -0.394125438 -1.955018213 H 0.671578312 -0.381551292 -2.136340484 H -0.212788793 1.148538795 -1.941709395 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.338 | |
| SCS-MI-CCSD/CBS | yes | -1.385 | |
| SCS-CCSD/CBS | yes | -1.346 | |
| CCSD/CBS | yes | -1.168 | |
| MP2.5/CBS | yes | -1.337 | |
| MP3/CBS | yes | -1.234 | |
| SCS-MI-MP2/CBS | yes | -1.285 | |
| SCS-MP2/CBS | yes | -1.104 | |
| MP2/CBS | yes | -1.439 | |
| MP2/TZ | yes | -0.975 | |
| MP2/aDZ | yes | -1.1 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -1.117 | |
| PM6-D3H4X/N/A | no | -1.46 |