04 Water ... Peptide (0.95)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 0.95) 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 2.146191145 -2.250869610 -0.229432545 H 2.796153988 -3.111981487 -0.362347932 H 1.465215175 -2.173397551 -1.073297820 H 1.533174247 -2.389665597 0.657575818 C 2.900923223 -0.952856733 -0.096839038 O 2.324207776 0.122438123 0.059749704 N 4.251556346 -1.050359417 -0.161457007 H 4.652507974 -1.960893396 -0.290972105 C 5.119798458 0.101611043 -0.052013925 H 4.483304328 0.969911486 0.082770682 H 5.785387965 0.010155845 0.804078956 H 5.714264181 0.231031532 -0.954273112 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.06 |