04 Water ... Peptide (2.00)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 2.0) 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 4.296200490 -2.022733702 -0.266190011 H 4.946163333 -2.883845579 -0.399105398 H 3.615224520 -1.945261643 -1.110055286 H 3.683183592 -2.161529689 0.620818352 C 5.050932568 -0.724720825 -0.133596504 O 4.474217121 0.350574031 0.022992238 N 6.401565691 -0.822223509 -0.198214473 H 6.802517319 -1.732757488 -0.327729571 C 7.269807803 0.329746951 -0.088771391 H 6.633313673 1.198047394 0.046013216 H 7.935397310 0.238291753 0.767321490 H 7.864273526 0.459167440 -0.991030578 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.44 |