14 Peptide ... MeNH2 (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:
19
C -0.778573337 -0.463320642 2.490387679 H 0.224744624 -0.050952937 2.413483550 H -0.722479943 -1.487091796 2.854584636 H -1.351907573 0.110816926 3.213683648 C -1.520502592 -0.456627685 1.172325000 O -2.700835214 -0.783585732 1.089596816 N -0.791953608 -0.069640484 0.100589371 H 0.194111652 0.145707904 0.202924639 C -1.397798343 -0.056082448 -1.211317928 H -2.314928013 0.528891210 -1.199709914 H -0.698804216 0.387261304 -1.915366213 H -1.652982322 -1.061528948 -1.545434954 N 2.358518574 0.260977366 0.287200679 H 2.762184899 0.800896894 1.042400769 H 2.776522447 0.628358615 -0.558445242 C 2.730821413 -1.150205448 0.440953428 H 2.304534013 -1.721238033 -0.380422022 H 3.806220055 -1.336894897 0.466736825 H 2.296348840 -1.534612460 1.360789429 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -7.29 |