20 bromobenzenezene ... acetoneFrom 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:
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C 1.217119800 0.000086352 -0.737292531 C 2.232687859 0.000174717 0.216499979 C 1.925210087 0.000130109 1.575499453 C 0.592512132 0.000178132 1.981957864 C -0.433049194 0.000070250 1.038766795 H 1.448302007 -0.000020318 -1.792785360 H 3.264633432 0.000102432 -0.107052277 H 2.717093974 -0.000023151 2.311239059 H 0.345707498 0.000109507 3.034933333 H -1.468501456 -0.000093207 1.347574970 C -0.111081725 -0.000108736 -0.316810844 Br -1.493755973 -0.001747763 -1.606462802 O -3.785037609 0.000866982 -3.641619578 C -4.942504639 0.030472744 -3.262526217 C -5.268278522 0.030763181 -1.784860352 C -6.074813789 0.067570401 -4.266102134 H -5.949425709 0.944115224 -4.899332013 H -5.998004094 -0.807301293 -4.909325767 H -7.056301133 0.092128453 -3.803511947 H -6.334373655 0.058880289 -1.583055978 H -4.834292873 -0.858956293 -1.331613097 H -4.786131398 0.889881839 -1.321375004 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.426 | |
| SCS-MI-CCSD/CBS | yes | -2.453 | |
| SCS-CCSD/CBS | yes | -2.383 | |
| CCSD/CBS | yes | -2.011 | |
| MP2.5/CBS | yes | -2.347 | |
| MP3/CBS | yes | -2.099 | |
| SCS-MI-MP2/CBS | yes | -2.238 | |
| SCS-MP2/CBS | yes | -1.934 | |
| MP2/CBS | yes | -2.594 | |
| MP2/TZ | yes | -1.812 | |
| MP2/aDZ | yes | -2.142 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -2.216 | |
| PM6-D3H4X/N/A | no | -2.54 |