14 Peptide ... MeNH2 (1.00)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 1.0) Tags: h-bond Structure:
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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 2.255356546 0.255483283 0.283183834 H 2.659022871 0.795402811 1.038383924 H 2.673360419 0.622864532 -0.562462087 C 2.627659385 -1.155699531 0.436936583 H 2.201371985 -1.726732116 -0.384438867 H 3.703058027 -1.342388980 0.462719980 H 2.193186812 -1.540106543 1.356772584 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -7.45 |