14 Peptide ... MeNH2From 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 -0.778573337 -0.463320642 2.490387679 H 0.224744624 -0.050952937 2.413483550 H -0.722479943 -1.487091796 2.854584636 H -1.351907573 0.110816926 3.213683648 C -1.520502592 -0.456627685 1.172325000 O -2.700835214 -0.783585732 1.089596816 N -0.791953608 -0.069640484 0.100589371 H 0.194111652 0.145707904 0.202924639 C -1.397798343 -0.056082448 -1.211317928 H -2.314928013 0.528891210 -1.199709914 H -0.698804216 0.387261304 -1.915366213 H -1.652982322 -1.061528948 -1.545434954 N 2.238288220 0.254574278 0.282519240 H 2.641954545 0.794493806 1.037719330 H 2.656292093 0.621955527 -0.563126681 C 2.610591059 -1.156608536 0.436271989 H 2.184303659 -1.727641121 -0.385103461 H 3.685989701 -1.343297985 0.462055386 H 2.176118486 -1.541015548 1.356107990 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -7.454 | |
| CCSD(T)/CBS(haTZ) | yes | -7.517 | |
| CCSD(T)/CBS(haD->TZ) | yes | -7.561 | |
| MP2/cc-pVTZ | yes | -6.995 | |
| MP2/aug-cc-pVDZ | yes | -6.892 | |
| MP2/CBS | yes | -7.682 | |
| MP2C/CBS | yes | -7.738 | |
| SCS-MP2/CBS | yes | -6.614 | |
| SCS-MI-MP2/CBS | yes | -7.113 | |
| DW-MP2/CBS | yes | -7.648 | |
| MP3/CBS | yes | -7.137 | |
| MP2.5/CBS | yes | -7.409 | |
| CCSD/CBS | yes | -6.889 | |
| SCS-CCSD/CBS | yes | -7.323 | |
| SCS-MI-CCSD/CBS | yes | -7.505 |