11 MeNH2 ... 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:
19
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 2.072476231 2.703210746 -0.124045143 H 2.197094701 3.114387477 -1.123089475 H 2.579047607 3.344203298 0.593739377 H 1.006064475 2.676681219 0.094376286 C 2.584467922 1.285413065 -0.121751111 O 2.124488037 0.419676646 -0.860925724 N 3.570950891 1.012380719 0.770579597 H 3.970711912 1.767313494 1.295932351 C 4.159396230 -0.307209826 0.848079164 H 3.371219618 -1.048539973 0.755058568 H 4.880656012 -0.479205198 0.049534772 H 4.654049743 -0.423078015 1.808018692 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.95 |