04 Water ... Peptide (1.25)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 1.25) 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 2.714360996 -2.190581526 -0.239146216 H 3.364323839 -3.051693403 -0.372061603 H 2.033385026 -2.113109467 -1.083011491 H 2.101344098 -2.329377513 0.647862147 C 3.469093074 -0.892568649 -0.106552709 O 2.892377627 0.182726207 0.050036033 N 4.819726197 -0.990071333 -0.171170678 H 5.220677825 -1.900605312 -0.300685776 C 5.687968309 0.161899127 -0.061727596 H 5.051474179 1.030199570 0.073057011 H 6.353557816 0.070443929 0.794365285 H 6.282434032 0.291319616 -0.963986783 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.99 |