29 trifluorobromomethane ... benzeneFrom 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-π,bromine Structure:
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H 0.002144194 0.361043475 0.029799709 C 0.015020592 0.274789738 1.107648016 C 1.227632658 0.296655040 1.794629427 C 1.243958826 0.183702791 3.183703934 C 0.047958213 0.048915002 3.886484583 C -1.165135654 0.026954348 3.200213281 C -1.181832083 0.139828643 1.810376587 H 2.155807907 0.399177037 1.249441585 H 2.184979344 0.198598553 3.716170761 H 0.060934662 -0.040672756 4.964014252 H -2.093220602 -0.078628959 3.745125056 H -2.122845437 0.123257119 1.277645797 Br -0.268325907 -3.194209024 1.994458950 C 0.049999933 -5.089197474 1.929391171 F 0.078949601 -5.512441335 0.671851563 F 1.211983937 -5.383996300 2.498664481 F -0.909987405 -5.743747328 2.570721738 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.11 | |
| SCS-MI-CCSD/CBS | yes | -3.226 | |
| SCS-CCSD/CBS | yes | -3.161 | |
| CCSD/CBS | yes | -2.652 | |
| MP2.5/CBS | yes | -3.346 | |
| MP3/CBS | yes | -2.637 | |
| SCS-MI-MP2/CBS | yes | -3.453 | |
| SCS-MP2/CBS | yes | -3.057 | |
| MP2/CBS | yes | -4.056 | |
| MP2/TZ | yes | -3.062 | |
| MP2/aDZ | yes | -3.314 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -3.121 | |
| PM6-D3H4X/N/A | no | -3.65 |