64 Peptide ... 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: mixed Structure:
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C 1.629714821 0.503012521 0.270111893 H 1.641573379 1.459237915 -0.248082857 H 2.315319189 -0.183554704 -0.217586349 H 1.969745637 0.649360241 1.293981048 C 0.261827758 -0.132861222 0.314562207 O 0.099252655 -1.309616022 0.611839952 N -0.773502253 0.702512143 0.022075900 H -0.569011376 1.666556766 -0.165814339 C -2.150012139 0.265968653 0.095053281 H -2.144737613 -0.819407453 0.100912103 H -2.640543180 0.615820352 1.003604421 H -2.707743935 0.620751103 -0.768260569 C -0.045756080 0.517997064 3.776216645 H -0.050637644 1.260170871 4.562099216 H -0.694288833 0.685765703 2.927533081 C 0.722754224 -0.568964865 3.846026258 H 1.368059189 -0.740790506 4.696154122 H 0.717642237 -1.304164991 3.053716979 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -2.999 | |
| CCSD(T)/CBS(haTZ) | yes | -2.995 | |
| CCSD(T)/CBS(haD->TZ) | yes | -3.001 | |
| MP2/cc-pVTZ | yes | -2.45 | |
| MP2/aug-cc-pVDZ | yes | -2.611 | |
| MP2/CBS | yes | -3.168 | |
| MP2C/CBS | yes | -3 | |
| SCS-MP2/CBS | yes | -2.257 | |
| SCS-MI-MP2/CBS | yes | -2.634 | |
| DW-MP2/CBS | yes | -2.654 | |
| MP3/CBS | yes | -2.719 | |
| MP2.5/CBS | yes | -2.943 | |
| CCSD/CBS | yes | -2.507 | |
| SCS-CCSD/CBS | yes | -2.947 | |
| SCS-MI-CCSD/CBS | yes | -3.064 |