56 Benzene ... MeNH2 (NH-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:
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C 0.692315234 1.088292040 0.324841241 H 1.281948804 1.991946780 0.252515784 C 1.318187219 -0.156870079 0.286896073 H 2.393143372 -0.219476358 0.188406812 C 0.558018413 -1.321950449 0.381399863 H 1.043919224 -2.287573802 0.357615421 C -0.827552361 -1.241421869 0.511685015 H -1.416700950 -2.145251521 0.585339272 C -1.453411383 0.003671449 0.548381072 H -2.528232546 0.065702716 0.649842537 C -0.693460943 1.168401084 0.456229070 H -1.178735338 2.134409890 0.485726845 N 0.275064789 -0.222717249 3.858907085 H 0.409683146 -0.178676747 2.855835728 H 0.416557360 0.722429487 4.191379362 C -1.101034686 -0.629100658 4.136342877 H -1.258911252 -0.657647665 5.212898413 H -1.872336873 0.011280131 3.696223879 H -1.255726667 -1.638668460 3.760721177 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -3.231 | |
| CCSD(T)/CBS(haTZ) | yes | -3.204 | |
| CCSD(T)/CBS(haD->TZ) | yes | -3.199 | |
| MP2/cc-pVTZ | yes | -3.111 | |
| MP2/aug-cc-pVDZ | yes | -3.229 | |
| MP2/CBS | yes | -3.843 | |
| MP2C/CBS | yes | -3.277 | |
| SCS-MP2/CBS | yes | -2.74 | |
| SCS-MI-MP2/CBS | yes | -3.029 | |
| DW-MP2/CBS | yes | -3.148 | |
| MP3/CBS | yes | -2.832 | |
| MP2.5/CBS | yes | -3.338 | |
| CCSD/CBS | yes | -2.651 | |
| SCS-CCSD/CBS | yes | -3.241 | |
| SCS-MI-CCSD/CBS | yes | -3.31 |