55 Benzene ... MeOH (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:
18
C 0.759749176 1.031275058 0.373772394 H 1.435016257 1.875664269 0.374704616 C 1.266617787 -0.267362341 0.421273076 H 2.334915967 -0.429180190 0.459432338 C 0.395320544 -1.355991164 0.424905109 H 0.788661934 -2.362492586 0.463035490 C -0.982205637 -1.146654408 0.381270236 H -1.657656316 -1.991140192 0.385121003 C -1.489346115 0.151149791 0.337572337 H -2.557947039 0.313750489 0.307719001 C -0.618775155 1.240331207 0.333883729 H -1.011761615 2.247106897 0.304369215 O 0.047018952 0.306185375 3.685113277 H 0.133119167 0.356058466 2.727919732 C -0.849131647 -0.751428698 3.968168316 H -0.944852341 -0.808163282 5.049104452 H -1.841281235 -0.579730958 3.544378112 H -0.482671329 -1.714469767 3.605256800 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -4.188 | |
| CCSD(T)/CBS(haTZ) | yes | -4.168 | |
| CCSD(T)/CBS(haD->TZ) | yes | -4.168 | |
| MP2/cc-pVTZ | yes | -3.972 | |
| MP2/aug-cc-pVDZ | yes | -3.995 | |
| MP2/CBS | yes | -4.762 | |
| MP2C/CBS | yes | -4.25 | |
| SCS-MP2/CBS | yes | -3.634 | |
| SCS-MI-MP2/CBS | yes | -3.986 | |
| DW-MP2/CBS | yes | -4.253 | |
| MP3/CBS | yes | -3.797 | |
| MP2.5/CBS | yes | -4.28 | |
| CCSD/CBS | yes | -3.604 | |
| SCS-CCSD/CBS | yes | -4.148 | |
| SCS-MI-CCSD/CBS | yes | -4.251 |