11 MeNH2 ... 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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N -0.569708236 0.814372455 0.101097747 H 0.130877738 0.561410651 -0.587614553 H -1.461252150 0.526914799 -0.280429961 C -0.305514367 0.065710301 1.328791732 H -1.057149479 0.314270169 2.075959401 H -0.288023528 -1.022292484 1.214846260 H 0.660457725 0.368509129 1.730242243 C 2.256891547 2.690099898 -0.149327299 H 2.381510017 3.101276629 -1.148371631 H 2.763462923 3.331092450 0.568457221 H 1.190479791 2.663570371 0.069094130 C 2.768883238 1.272302217 -0.147033267 O 2.308903353 0.406565798 -0.886207880 N 3.755366207 0.999269871 0.745297441 H 4.155127228 1.754202646 1.270650195 C 4.343811546 -0.320320674 0.822797008 H 3.555634934 -1.061650821 0.729776412 H 5.065071328 -0.492316046 0.024252616 H 4.838465059 -0.436188863 1.782736536 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -5.419 | |
| CCSD(T)/CBS(haTZ) | yes | -5.451 | |
| CCSD(T)/CBS(haD->TZ) | yes | -5.48 | |
| MP2/cc-pVTZ | yes | -4.634 | |
| MP2/aug-cc-pVDZ | yes | -4.741 | |
| MP2/CBS | yes | -5.53 | |
| MP2C/CBS | yes | -5.41 | |
| SCS-MP2/CBS | yes | -4.454 | |
| SCS-MI-MP2/CBS | yes | -5.038 | |
| DW-MP2/CBS | yes | -5.364 | |
| MP3/CBS | yes | -5.106 | |
| MP2.5/CBS | yes | -5.318 | |
| CCSD/CBS | yes | -4.891 | |
| SCS-CCSD/CBS | yes | -5.327 | |
| SCS-MI-CCSD/CBS | yes | -5.51 |