04 Water ... Peptide (1.10)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 1.1) 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 2.430229786 -2.220730479 -0.234288589 H 3.080192629 -3.081842356 -0.367203976 H 1.749253816 -2.143258420 -1.078153864 H 1.817212888 -2.359526466 0.652719774 C 3.184961864 -0.922717602 -0.101695082 O 2.608246417 0.152577254 0.054893660 N 4.535594987 -1.020220286 -0.166313051 H 4.936546615 -1.930754265 -0.295828149 C 5.403837099 0.131750174 -0.056869969 H 4.767342969 1.000050617 0.077914638 H 6.069426606 0.040294976 0.799222912 H 5.998302822 0.261170663 -0.959129156 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.46 |