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15 Peptide ... Peptide (1.05)

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 1.05)

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    2.162006174  -2.359045888   0.695804622
H    2.720230978  -3.269049124   0.489896619
H    1.233314316  -2.365575338   0.131479205
H    1.902787245  -2.335599189   1.752745622
C    2.929642116  -1.104633849   0.359567883
O    2.384455473  -0.003197044   0.302595492
N    4.256400329  -1.273447616   0.145819913
H    4.632721629  -2.200693312   0.222577239
C    5.143638513  -0.166981643  -0.143128622
H    4.529446133   0.723828133  -0.222952335
H    5.871053063  -0.027515911   0.654274685
H    5.668628806  -0.326963371  -1.082270958

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -8.45