13 Peptide ... MeOHFrom 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: h-bond Structure:
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C -0.849316722 -0.339498757 2.491716638 H 0.184343962 -0.011047317 2.416185420 H -0.882497908 -1.342051398 2.912703097 H -1.390802629 0.316878284 3.168428969 C -1.564031922 -0.353323105 1.159475446 O -2.749526378 -0.651537758 1.056760868 N -0.801653517 -0.027354614 0.088341667 H 0.161187556 0.240360347 0.218713639 C -1.385349861 -0.002351490 -1.234136826 H -1.891617202 -0.942801228 -1.440096314 H -2.119972302 0.796211805 -1.330879524 H -0.594645935 0.149570655 -1.963127724 O 2.137065702 0.252017372 0.453718802 H 2.857920510 0.879316996 0.544133614 C 2.656149862 -1.053348282 0.687600592 H 1.823578359 -1.742135972 0.582024023 H 3.422288621 -1.322341029 -0.039280182 H 3.064246905 -1.154797480 1.693235082 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -6.187 | |
| CCSD(T)/CBS(haTZ) | yes | -6.242 | |
| CCSD(T)/CBS(haD->TZ) | yes | -6.282 | |
| MP2/cc-pVTZ | yes | -5.622 | |
| MP2/aug-cc-pVDZ | yes | -5.607 | |
| MP2/CBS | yes | -6.324 | |
| MP2C/CBS | yes | -6.292 | |
| SCS-MP2/CBS | yes | -5.459 | |
| SCS-MI-MP2/CBS | yes | -5.958 | |
| DW-MP2/CBS | yes | -6.31 | |
| MP3/CBS | yes | -5.982 | |
| MP2.5/CBS | yes | -6.153 | |
| CCSD/CBS | yes | -5.778 | |
| SCS-CCSD/CBS | yes | -6.089 | |
| SCS-MI-CCSD/CBS | yes | -6.257 |