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15 Peptide ... Peptide (1.10)

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 1.1)

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    2.259990967  -2.365034218   0.703471044
H    2.818215771  -3.275037454   0.497563041
H    1.331299109  -2.371563668   0.139145627
H    2.000772038  -2.341587519   1.760412044
C    3.027626909  -1.110622179   0.367234305
O    2.482440266  -0.009185374   0.310261914
N    4.354385122  -1.279435946   0.153486335
H    4.730706422  -2.206681642   0.230243661
C    5.241623306  -0.172969973  -0.135462200
H    4.627430926   0.717839803  -0.215285913
H    5.969037856  -0.033504241   0.661941107
H    5.766613599  -0.332951701  -1.074604536

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -8.1