65 Pyridine ... EthyneFrom 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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N -0.083032490 0.000714589 1.055199987 C -0.202853764 -1.141725850 0.364933690 H -0.098485626 -2.055097952 0.937432624 C -0.446781438 -1.191763671 -1.004512261 H -0.533649208 -2.145855109 -1.504171553 C -0.574682087 0.003439534 -1.704309480 H -0.763683910 0.004480103 -2.768726700 C -0.453456753 1.197242545 -1.000916473 H -0.545630798 2.152272643 -1.497795085 C -0.209311108 1.144507590 0.368367296 H -0.110167072 2.056697259 0.943573961 C 0.471836022 -0.006058187 5.541718960 H 0.587246066 -0.005483995 6.596732782 C 0.339766259 -0.006607922 4.335471660 H 0.221618143 -0.006345494 3.270966186 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -3.991 | |
| CCSD(T)/CBS(haTZ) | yes | -4.068 | |
| CCSD(T)/CBS(haD->TZ) | yes | -4.104 | |
| MP2/cc-pVTZ | yes | -3.789 | |
| MP2/aug-cc-pVDZ | yes | -3.784 | |
| MP2/CBS | yes | -4.207 | |
| MP2C/CBS | yes | -4.082 | |
| SCS-MP2/CBS | yes | -3.675 | |
| SCS-MI-MP2/CBS | yes | -4.092 | |
| DW-MP2/CBS | yes | -4.206 | |
| MP3/CBS | yes | -3.882 | |
| MP2.5/CBS | yes | -4.045 | |
| CCSD/CBS | yes | -3.72 | |
| SCS-CCSD/CBS | yes | -3.792 | |
| SCS-MI-CCSD/CBS | yes | -3.972 |