04 Water ... 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 -0.392018453 -0.384718737 0.076071325 H -0.911460851 0.413812040 0.177648774 H 0.524903820 -0.068484694 0.090511364 C 2.197705212 -2.245403490 -0.230313251 H 2.847668055 -3.106515367 -0.363228638 H 1.516729242 -2.167931431 -1.074178526 H 1.584688314 -2.384199477 0.656695112 C 2.952437290 -0.947390613 -0.097719744 O 2.375721843 0.127904243 0.058868998 N 4.303070413 -1.044893297 -0.162337713 H 4.704022041 -1.955427276 -0.291852811 C 5.171312525 0.107077163 -0.052894631 H 4.534818395 0.975377606 0.081889976 H 5.836902032 0.015621965 0.803198250 H 5.765778248 0.236497652 -0.955153818 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -8.103 | |
| CCSD(T)/CBS(haTZ) | yes | -8.169 | |
| CCSD(T)/CBS(haD->TZ) | yes | -8.22 | |
| MP2/cc-pVTZ | yes | -6.843 | |
| MP2/aug-cc-pVDZ | yes | -7.076 | |
| MP2/CBS | yes | -8.071 | |
| MP2C/CBS | yes | -8.004 | |
| SCS-MP2/CBS | yes | -7.26 | |
| SCS-MI-MP2/CBS | yes | -8.003 | |
| DW-MP2/CBS | yes | -8.071 | |
| MP3/CBS | yes | -8.055 | |
| MP2.5/CBS | yes | -8.063 | |
| CCSD/CBS | yes | -7.802 | |
| SCS-CCSD/CBS | yes | -7.9 | |
| SCS-MI-CCSD/CBS | yes | -8.163 |