07 MeOH ... 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:
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 4.227549569 1.922844764 1.210214751 H 4.733943198 2.884293847 1.175344394 H 3.817005446 1.776708889 2.208091391 H 3.397901767 1.913331490 0.508709218 C 5.143179952 0.767905945 0.894298539 O 4.718985159 -0.352004848 0.609217001 N 6.469316867 1.029630223 0.953497903 H 6.767329316 1.940058356 1.251185092 C 7.451722901 -0.010481084 0.730754082 H 7.095165713 -0.661418406 -0.061422877 H 8.392092139 0.443042752 0.432240382 H 7.611233014 -0.615007986 1.622829618 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.1 |