14 Peptide ... MeNH2 (1.10)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 1.1) 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 2.461580818 0.266466135 0.291213639 H 2.865247143 0.806385663 1.046413729 H 2.879584691 0.633847384 -0.554432282 C 2.833883657 -1.144716679 0.444966388 H 2.407596257 -1.715749264 -0.376409062 H 3.909282299 -1.331406128 0.470749785 H 2.399411084 -1.529123691 1.364802389 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -6.97 |