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14 Peptide ... MeNH2 (1.10)

From Dataset: S66x8: Dissociation curves for the S66 dataset

Dataset 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:

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    2.461580818   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

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -6.97