52 Benzene ... AcOH (OH-pi)From Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructureDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: mixed Structure:
20
C 0.964080386 0.875093309 0.378013637 H 1.659829610 1.699930824 0.446042274 C 1.431057086 -0.413133436 0.118991518 H 2.489524528 -0.587209167 -0.017012615 C 0.534127659 -1.477638897 0.042417552 H 0.896961292 -2.477388385 -0.152011989 C -0.830326821 -1.253604085 0.220856111 H -1.525760009 -2.079624353 0.164116545 C -1.297587152 0.034412611 0.480242627 H -2.354396072 0.208016117 0.628560956 C -0.400445087 1.099779211 0.561601368 H -0.760455137 2.093768799 0.784756979 C -0.119855168 0.534389391 4.360081175 O -0.588044762 1.583836014 3.980820790 O 0.283357410 -0.443173875 3.520795915 H 0.114652589 -0.117260290 2.619390661 C 0.090099132 0.137402305 5.791486966 H -0.219867019 0.946738888 6.441475853 H -0.485981596 -0.759221669 6.008438080 H 1.138596553 -0.098729781 5.956505550 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -4.707 | |
| CCSD(T)/CBS(haTZ) | yes | -4.715 | |
| CCSD(T)/CBS(haD->TZ) | yes | -4.726 | |
| MP2/cc-pVTZ | yes | -4.373 | |
| MP2/aug-cc-pVDZ | yes | -4.338 | |
| MP2/CBS | yes | -5.25 | |
| MP2C/CBS | yes | -4.722 | |
| SCS-MP2/CBS | yes | -4.146 | |
| SCS-MI-MP2/CBS | yes | -4.58 | |
| DW-MP2/CBS | yes | -4.924 | |
| MP3/CBS | yes | -4.269 | |
| MP2.5/CBS | yes | -4.76 | |
| CCSD/CBS | yes | -4.122 | |
| SCS-CCSD/CBS | yes | -4.573 | |
| SCS-MI-CCSD/CBS | yes | -4.713 |