07 MeOH ... Peptide (1.50)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 1.5) 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 2.958038101 1.911794145 0.772085065 H 3.464431730 2.873243228 0.737214708 H 2.547493978 1.765658270 1.769961705 H 2.128390299 1.902280871 0.070579532 C 3.873668484 0.756855326 0.456168853 O 3.449473691 -0.363055467 0.171087315 N 5.199805399 1.018579604 0.515368217 H 5.497817848 1.929007737 0.813055406 C 6.182211433 -0.021531703 0.292624396 H 5.825654245 -0.672469025 -0.499552563 H 7.122580671 0.431992133 -0.005889304 H 6.341721546 -0.626058605 1.184699932 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.65 |