07 MeOH ... PeptideFrom 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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O -0.208777390 -0.216870672 -1.032405966 H 0.711125931 -0.386891753 -0.773962396 C -1.022173368 -0.741171136 -0.005454186 H -2.057491187 -0.538707333 -0.268597254 H -0.907743364 -1.821826321 0.108537104 H -0.824631107 -0.275494719 0.964645466 C 1.973490489 1.903224029 0.432301181 H 2.479884118 2.864673112 0.397430824 H 1.562946366 1.757088154 1.430177821 H 1.143842687 1.893710755 -0.269204352 C 2.889120872 0.748285210 0.116384969 O 2.464926079 -0.371625583 -0.168696569 N 4.215257787 1.010009488 0.175584333 H 4.513270236 1.920437621 0.473271522 C 5.197663821 -0.030101819 -0.047159488 H 4.841106633 -0.681039141 -0.839336447 H 6.138033059 0.423422017 -0.345673188 H 5.357173934 -0.634628721 0.844916048 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -8.23 | |
| CCSD(T)/CBS(haTZ) | yes | -8.292 | |
| CCSD(T)/CBS(haD->TZ) | yes | -8.337 | |
| MP2/cc-pVTZ | yes | -7.168 | |
| MP2/aug-cc-pVDZ | yes | -7.183 | |
| MP2/CBS | yes | -8.181 | |
| MP2C/CBS | yes | -8.145 | |
| SCS-MP2/CBS | yes | -7.195 | |
| SCS-MI-MP2/CBS | yes | -8.029 | |
| DW-MP2/CBS | yes | -8.18 | |
| MP3/CBS | yes | -8.11 | |
| MP2.5/CBS | yes | -8.146 | |
| CCSD/CBS | yes | -7.789 | |
| SCS-CCSD/CBS | yes | -7.984 | |
| SCS-MI-CCSD/CBS | yes | -8.268 |