07 MeOH ... Peptide (1.05)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 1.05) 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 2.086832742 1.904210630 0.471417493 H 2.593226371 2.865659713 0.436547136 H 1.676288619 1.758074755 1.469294133 H 1.257184940 1.894697356 -0.230088040 C 3.002463125 0.749271811 0.155501281 O 2.578268332 -0.370638982 -0.129580257 N 4.328600040 1.010996089 0.214700645 H 4.626612489 1.921424222 0.512387834 C 5.311006074 -0.029115218 -0.008043176 H 4.954448886 -0.680052540 -0.800220135 H 6.251375312 0.424408618 -0.306556876 H 5.470516187 -0.633642120 0.884032360 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -8.02 |