07 MeOH ... Peptide (1.10)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 1.1) 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 2.175739784 1.904984532 0.502100803 H 2.682133413 2.866433615 0.467230446 H 1.765195661 1.758848657 1.499977443 H 1.346091982 1.895471258 -0.199404730 C 3.091370167 0.750045713 0.186184591 O 2.667175374 -0.369865080 -0.098896947 N 4.417507082 1.011769991 0.245383955 H 4.715519531 1.922198124 0.543071144 C 5.399913116 -0.028341316 0.022640134 H 5.043355928 -0.679278638 -0.769536825 H 6.340282354 0.425182520 -0.275873566 H 5.559423229 -0.632868218 0.914715670 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.66 |