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15 Peptide ... Peptide

From Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structure

Dataset 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:

24

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

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Energies:

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