35 HBr ... methanolFrom 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: H-bond(X-O),bromine Structure:
8
Br 0.430759046 -0.000115215 -0.107945607 H 0.017750410 -0.000013811 1.259967353 O -0.257020059 0.000182833 3.141151173 H -1.048680694 -0.000040312 3.684018874 C 0.880527259 0.000025604 3.997486173 H 1.753839233 0.000098530 3.353020187 H 0.913549580 0.888915397 4.626706548 H 0.913509357 -0.889046121 4.626450420 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.356 | |
| SCS-MI-CCSD/CBS | yes | -5.344 | |
| SCS-CCSD/CBS | yes | -5.087 | |
| CCSD/CBS | yes | -4.966 | |
| MP2.5/CBS | yes | -5.575 | |
| MP3/CBS | yes | -5.189 | |
| SCS-MI-MP2/CBS | yes | -6.037 | |
| SCS-MP2/CBS | yes | -5.045 | |
| MP2/CBS | yes | -5.961 | |
| MP2/TZ | yes | -5.195 | |
| MP2/aDZ | yes | -5.06 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -5.601 | |
| PM6-D3H4X/N/A | no | -5.47 |