25 bromobenzenezene ... methanethiolFrom 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 -0.189833176 -0.645396435 0.069807761 C 1.121636324 -0.354065576 0.439096514 C 1.486520953 0.962572632 0.712107225 C 0.549329390 1.989209324 0.617868956 C -0.757627135 1.681862630 0.246856908 C -1.138190460 0.370551816 -0.028582325 Br -2.038462778 3.070459841 0.115165429 H 1.852935245 -1.146434699 0.514119204 H 0.825048723 3.012176989 0.829385472 H 2.502259769 1.196433556 1.000317333 H -2.157140187 0.151608161 -0.313181471 H -0.480820487 -1.664983631 -0.142918416 S -4.157443472 5.729584377 -0.878761129 H -4.823791426 4.796089466 -1.563433338 C -2.828338520 5.970593053 -2.091189515 H -2.167577293 6.722356639 -1.668621815 H -2.264954814 5.054835899 -2.240198499 H -3.218524904 6.337447714 -3.035087058 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.316 | |
| SCS-MI-CCSD/CBS | yes | -2.391 | |
| SCS-CCSD/CBS | yes | -2.331 | |
| CCSD/CBS | yes | -1.907 | |
| MP2.5/CBS | yes | -2.351 | |
| MP3/CBS | yes | -1.997 | |
| SCS-MI-MP2/CBS | yes | -2.26 | |
| SCS-MP2/CBS | yes | -1.957 | |
| MP2/CBS | yes | -2.705 | |
| MP2/TZ | yes | -1.819 | |
| MP2/aDZ | yes | -2.085 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -2.474 | |
| PM6-D3H4X/N/A | no | -0.69 |