11 MeNH2 ... 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:
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N -0.569708236 0.814372455 0.101097747 H 0.130877738 0.561410651 -0.587614553 H -1.461252150 0.526914799 -0.280429961 C -0.305514367 0.065710301 1.328791732 H -1.057149479 0.314270169 2.075959401 H -0.288023528 -1.022292484 1.214846260 H 0.660457725 0.368509129 1.730242243 C 3.873988720 2.575133769 -0.371020938 H 3.998607190 2.986310500 -1.370065270 H 4.380560096 3.216126321 0.346763582 H 2.807576964 2.548604242 -0.152599509 C 4.385980411 1.157336088 -0.368726906 O 3.926000526 0.291599669 -1.107901519 N 5.372463380 0.884303742 0.523603802 H 5.772224401 1.639236517 1.048956556 C 5.960908719 -0.435286803 0.601103369 H 5.172732107 -1.176616950 0.508082773 H 6.682168501 -0.607282175 -0.197441023 H 6.455562232 -0.551154992 1.561042897 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.4 |