07 MeOH ... 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:
18
O -0.208777390 -0.216870672 -1.032405966 H 0.711125931 -0.386891753 -0.773962396 C -1.022173368 -0.741171136 -0.005454186 H -2.057491187 -0.538707333 -0.268597254 H -0.907743364 -1.821826321 0.108537104 H -0.824631107 -0.275494719 0.964645466 C 1.909018659 1.902662826 0.410050872 H 2.415412288 2.864111909 0.375180515 H 1.498474536 1.756526951 1.407927512 H 1.079370857 1.893149552 -0.291454661 C 2.824649042 0.747724007 0.094134660 O 2.400454249 -0.372186786 -0.190946878 N 4.150785957 1.009448285 0.153334024 H 4.448798406 1.919876418 0.451021213 C 5.133191991 -0.030663022 -0.069409797 H 4.776634803 -0.681600344 -0.861586756 H 6.073561229 0.422860814 -0.367923497 H 5.292702104 -0.635189924 0.822665739 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.14 |