07 MeOH ... Peptide (1.25)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 1.25) 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 2.442460909 1.907306239 0.594150734 H 2.948854538 2.868755322 0.559280377 H 2.031916786 1.761170364 1.592027374 H 1.612813107 1.897792965 -0.107354799 C 3.358091292 0.752367420 0.278234522 O 2.933896499 -0.367543373 -0.006847016 N 4.684228207 1.014091698 0.337433886 H 4.982240656 1.924519831 0.635121075 C 5.666634241 -0.026019609 0.114690065 H 5.310077053 -0.676956931 -0.677486894 H 6.607003479 0.427504227 -0.183823635 H 5.826144354 -0.630546511 1.006765601 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.18 |