11 MeNH2 ... 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:
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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 3.028782764 2.635222958 -0.255148629 H 3.153401234 3.046399689 -1.254192961 H 3.535354140 3.276215510 0.462635891 H 1.962371008 2.608693431 -0.036727200 C 3.540774455 1.217425277 -0.252854597 O 3.080794570 0.351688858 -0.992029210 N 4.527257424 0.944392931 0.639476111 H 4.927018445 1.699325706 1.164828865 C 5.115702763 -0.375197614 0.716975678 H 4.327526151 -1.116527761 0.623955082 H 5.836962545 -0.547192986 -0.081568714 H 5.610356276 -0.491065803 1.676915206 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.21 |