33 Pyridine ... EtheneFrom 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: dispersion pi-pi Structure:
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N 1.381382191 -0.000233477 0.131463739 C 0.679350788 -1.140239457 0.092079660 H 1.258719604 -2.054962232 0.125883611 C -0.709722319 -1.193114069 0.006664265 H -1.214087679 -2.148561633 -0.025308510 C -1.421613574 0.000133427 -0.040816901 H -2.500696146 0.000257571 -0.109169733 C -0.709401197 1.193175380 0.006521983 H -1.213511626 2.148747839 -0.025528309 C 0.679651666 1.139956229 0.091893028 H 1.259260730 2.054510898 0.125502478 C 0.019604581 0.666439343 3.487272278 H 0.930078584 1.225925062 3.328157435 H -0.889942917 1.228843570 3.644232782 C 0.019937265 -0.666247957 3.487404517 H 0.930672956 -1.225330441 3.328394084 H -0.889350829 -1.229072728 3.644493668 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -1.872 | |
| CCSD(T)/CBS(haTZ) | yes | -1.827 | |
| CCSD(T)/CBS(haD->TZ) | yes | -1.805 | |
| MP2/cc-pVTZ | yes | -2.03 | |
| MP2/aug-cc-pVDZ | yes | -2.395 | |
| MP2/CBS | yes | -2.826 | |
| MP2C/CBS | yes | -1.9 | |
| SCS-MP2/CBS | yes | -1.71 | |
| SCS-MI-MP2/CBS | yes | -1.819 | |
| DW-MP2/CBS | yes | -1.909 | |
| MP3/CBS | yes | -1.486 | |
| MP2.5/CBS | yes | -2.156 | |
| CCSD/CBS | yes | -1.234 | |
| SCS-CCSD/CBS | yes | -1.918 | |
| SCS-MI-CCSD/CBS | yes | -1.92 |