11 MeNH2 ... Peptide (1.05)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 1.05) 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 2.404728143 2.679589583 -0.169594747 H 2.529346613 3.090766314 -1.168639079 H 2.911299519 3.320582135 0.548189773 H 1.338316387 2.653060056 0.048826682 C 2.916719834 1.261791902 -0.167300715 O 2.456739949 0.396055483 -0.906475328 N 3.903202803 0.988759556 0.725029993 H 4.302963824 1.743692331 1.250382747 C 4.491648142 -0.330830989 0.802529560 H 3.703471530 -1.072161136 0.709508964 H 5.212907924 -0.502826361 0.003985168 H 4.986301655 -0.446699178 1.762469088 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.24 |