04 Water ... Peptide (1.50)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 1.5) 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 3.187835872 -2.140341455 -0.247240942 H 3.837798715 -3.001453332 -0.380156329 H 2.506859902 -2.062869396 -1.091106217 H 2.574818974 -2.279137442 0.639767421 C 3.942567950 -0.842328578 -0.114647435 O 3.365852503 0.232966278 0.041941307 N 5.293201073 -0.939831262 -0.179265404 H 5.694152701 -1.850365241 -0.308780502 C 6.161443185 0.212139198 -0.069822322 H 5.524949055 1.080439641 0.064962285 H 6.827032692 0.120684000 0.786270559 H 6.755908908 0.341559687 -0.972081509 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.83 |