07 MeOH ... Peptide (0.90)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 0.9) 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 1.820111617 1.901888923 0.379367562 H 2.326505246 2.863338006 0.344497205 H 1.409567494 1.755753048 1.377244202 H 0.990463815 1.892375649 -0.322137971 C 2.735742000 0.746950104 0.063451350 O 2.311547207 -0.372960689 -0.221630188 N 4.061878915 1.008674382 0.122650714 H 4.359891364 1.919102515 0.420337903 C 5.044284949 -0.031436925 -0.100093107 H 4.687727761 -0.682374247 -0.892270066 H 5.984654187 0.422086911 -0.398606807 H 5.203795062 -0.635963827 0.791982429 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.63 |