04 Water ... Peptide (0.90)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset 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 0.9) Tags: h-bond Structure:
15
O -0.392018453 -0.384718737 0.076071325 H -0.911460851 0.413812040 0.177648774 H 0.524903820 -0.068484694 0.090511364 C 2.051496170 -2.260917624 -0.227813599 H 2.701459013 -3.122029501 -0.360728986 H 1.370520200 -2.183445565 -1.071678874 H 1.438479272 -2.399713611 0.659194764 C 2.806228248 -0.962904747 -0.095220092 O 2.229512801 0.112390109 0.061368650 N 4.156861371 -1.060407431 -0.159838061 H 4.557812999 -1.970941410 -0.289353159 C 5.025103483 0.091563029 -0.050394979 H 4.388609353 0.959863472 0.084389628 H 5.690692990 0.000107831 0.805697902 H 5.619569206 0.220983518 -0.952654166 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.63 |