11 MeNH2 ... 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:
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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 2.515478780 2.671715862 -0.184777948 H 2.640097250 3.082892593 -1.183822280 H 3.022050156 3.312708414 0.533006572 H 1.449067024 2.645186335 0.033643481 C 3.027470471 1.253918181 -0.182483916 O 2.567490586 0.388181762 -0.921658529 N 4.013953440 0.980885835 0.709846792 H 4.413714461 1.735818610 1.235199546 C 4.602398779 -0.338704710 0.787346359 H 3.814222167 -1.080034857 0.694325763 H 5.323658561 -0.510700082 -0.011198033 H 5.097052292 -0.454572899 1.747285887 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.94 |