14 Peptide ... MeNH2 (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
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 2.049331840 0.244511059 0.275161800 H 2.452998165 0.784430587 1.030361890 H 2.467335713 0.611892308 -0.570484121 C 2.421634679 -1.166671755 0.428914549 H 1.995347279 -1.737704340 -0.392460901 H 3.497033321 -1.353361204 0.454697946 H 1.987162106 -1.551078767 1.348750550 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.81 |