23 bromobenzenezene ... 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,bromine Structure:
25
C -0.223913000 0.002109000 0.127404000 C -0.229554000 0.001265000 1.520572000 C 0.966066000 -0.002100000 2.235729000 C 2.176417000 -0.004636000 1.545888000 C 2.194095000 -0.003818000 0.152623000 C 0.992179000 -0.000449000 -0.552274000 Br -1.869237000 0.004669000 2.446186000 H 0.946534000 -0.002734000 3.316252000 H 3.104760000 -0.007248000 2.100804000 H 3.135463000 -0.005789000 -0.378706000 H 0.996880000 0.000205000 -1.633817000 H -1.159029000 0.004715000 -0.414303000 N -4.443847216 0.003241324 3.917575142 C -5.269667216 -1.075483676 3.409420142 C -4.151048216 -0.203416676 5.323037142 C -5.102631216 1.280426324 3.720892142 H -5.062163216 -0.220699676 5.941925142 H -3.629556216 -1.150340676 5.453179142 H -3.505905216 0.595924324 5.684173142 H -6.064049216 1.341711324 4.255123142 H -4.459570216 2.083221324 4.077923142 H -5.289110216 1.436927324 2.659644142 H -6.239899216 -1.138941676 3.927201142 H -5.456675216 -0.924671676 2.347429142 H -4.750743216 -2.024428676 3.534754142 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.778 | |
| SCS-MI-CCSD/CBS | yes | -3.784 | |
| SCS-CCSD/CBS | yes | -3.693 | |
| CCSD/CBS | yes | -3.081 | |
| MP2.5/CBS | yes | -3.662 | |
| MP3/CBS | yes | -3.056 | |
| SCS-MI-MP2/CBS | yes | -3.622 | |
| SCS-MP2/CBS | yes | -3.171 | |
| MP2/CBS | yes | -4.268 | |
| MP2/TZ | yes | -3.298 | |
| MP2/aDZ | yes | -3.616 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -3.997 | |
| PM6-D3H4X/N/A | no | -3.92 |