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15 Peptide ... Peptide (1.00)

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 1.0)

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    2.063921871  -2.353051477   0.688130414
H    2.622146675  -3.263054713   0.482222411
H    1.135230013  -2.359580927   0.123804997
H    1.804702942  -2.329604778   1.745071414
C    2.831557813  -1.098639438   0.351893675
O    2.286371170   0.002797367   0.294921284
N    4.158316026  -1.267453205   0.138145705
H    4.534637326  -2.194698901   0.214903031
C    5.045554210  -0.160987232  -0.150802830
H    4.431361830   0.729822544  -0.230626543
H    5.772968760  -0.021521500   0.646600477
H    5.570544503  -0.320968960  -1.089945166

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -8.62