15 Peptide ... 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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C -0.701502936 -0.290627698 2.406884396 H -1.183295956 0.395647770 3.098874220 H 0.349561571 -0.030321572 2.307833035 H -0.794056854 -1.291605451 2.824039291 C -1.448546246 -0.244876636 1.091815299 O -2.660450004 -0.428479088 1.034345768 N -0.670056563 0.005916557 0.009776912 H 0.326675319 0.122563958 0.141592839 C -1.227054574 0.089793737 -1.319967541 H -2.292024256 -0.106501186 -1.240877562 H -1.077801692 1.079940300 -1.748543540 H -0.776628489 -0.647999190 -1.983372734 C 2.041774914 -2.351697968 0.686397615 H 2.599999718 -3.261701204 0.480489612 H 1.113083056 -2.358227418 0.122072198 H 1.782555985 -2.328251269 1.743338615 C 2.809410856 -1.097285929 0.350160876 O 2.264224213 0.004150876 0.293188485 N 4.136169069 -1.266099696 0.136412906 H 4.512490369 -2.193345392 0.213170232 C 5.023407253 -0.159633723 -0.152535629 H 4.409214873 0.731176053 -0.232359342 H 5.750821803 -0.020167991 0.644867678 H 5.548397546 -0.319615451 -1.091677965 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS(aDZ) | yes | -8.63 | |
CCSD(T)/CBS(haTZ) | yes | -8.681 | |
CCSD(T)/CBS(haD->TZ) | yes | -8.721 | |
MP2/cc-pVTZ | yes | -7.64 | |
MP2/aug-cc-pVDZ | yes | -7.758 | |
MP2/CBS | yes | -8.674 | |
MP2C/CBS | yes | -8.579 | |
SCS-MP2/CBS | yes | -7.51 | |
SCS-MI-MP2/CBS | yes | -8.266 | |
DW-MP2/CBS | yes | -8.663 | |
MP3/CBS | yes | -8.36 | |
MP2.5/CBS | yes | -8.517 | |
CCSD/CBS | yes | -8.03 | |
SCS-CCSD/CBS | yes | -8.418 | |
SCS-MI-CCSD/CBS | yes | -8.669 |