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15 Peptide ... Peptide (0.95)

From Dataset: S66x8: Dissociation curves for the S66 dataset

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 0.95)

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    1.966036589  -2.347069229   0.680471778
H    2.524261393  -3.257072465   0.474563775
H    1.037344731  -2.353598679   0.116146361
H    1.706817660  -2.323622530   1.737412778
C    2.733672531  -1.092657190   0.344235039
O    2.188485888   0.008779615   0.287262648
N    4.060430744  -1.261470957   0.130487069
H    4.436752044  -2.188716653   0.207244395
C    4.947668928  -0.155004984  -0.158461466
H    4.333476548   0.735804792  -0.238285179
H    5.675083478  -0.015539252   0.638941841
H    5.472659221  -0.314986712  -1.097603802

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -8.53