22 chlorobenzenezene ... trimethylamineFrom 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: X-bond,chlorine Structure:
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C -0.235164025 0.002086093 0.132755180 C -0.238177601 0.001189285 1.525603690 C 0.955845752 -0.002137887 2.242723198 C 2.165456711 -0.004625136 1.552251769 C 2.182877035 -0.003791485 0.158976860 C 0.981045016 -0.000426079 -0.546038572 Cl -1.748955125 0.004260493 2.378483547 H 0.930822557 -0.002763332 3.322933540 H 3.093652555 -0.007217456 2.107162249 H 3.124112655 -0.005745788 -0.372313104 H 0.985592531 0.000253534 -1.627466794 H -1.172880264 0.004699747 -0.404018294 N -4.403627858 0.003356033 3.894349635 C -5.231717639 -1.074213794 3.388785172 C -4.114028146 -0.203131337 5.300014813 C -5.064999881 1.279020449 3.699967776 H -5.027240949 -0.220059996 5.916981022 H -3.593998232 -1.150520809 5.432395658 H -3.470363412 0.596298264 5.663509601 H -6.026502925 1.337441715 4.235674271 H -4.424188201 2.083132450 4.058008348 H -5.254102781 1.436696713 2.639380767 H -6.201675997 -1.135411517 3.908711233 H -5.421511216 -0.924313435 2.327182075 H -4.715155972 -2.024330412 3.514793112 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.113 | |
| SCS-MI-CCSD/CBS | yes | -2.119 | |
| SCS-CCSD/CBS | yes | -2.059 | |
| CCSD/CBS | yes | -1.624 | |
| MP2.5/CBS | yes | -2.002 | |
| MP3/CBS | yes | -1.623 | |
| SCS-MI-MP2/CBS | yes | -1.936 | |
| SCS-MP2/CBS | yes | -1.625 | |
| MP2/CBS | yes | -2.381 | |
| MP2/TZ | yes | -1.657 | |
| MP2/aDZ | yes | -1.937 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -2.345 | |
| PM6-D3H4X/N/A | no | -1.62 |