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64 Peptide ... Ethene (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: mixed


Structure:

18

C    1.629714821   0.503012521   0.270111893
H    1.641573379   1.459237915  -0.248082857
H    2.315319189  -0.183554704  -0.217586349
H    1.969745637   0.649360241   1.293981048
C    0.261827758  -0.132861222   0.314562207
O    0.099252655  -1.309616022   0.611839952
N   -0.773502253   0.702512143   0.022075900
H   -0.569011376   1.666556766  -0.165814339
C   -2.150012139   0.265968653   0.095053281
H   -2.144737613  -0.819407453   0.100912103
H   -2.640543180   0.615820352   1.003604421
H   -2.707743935   0.620751103  -0.768260569
C   -0.000543488   0.515203477   4.075194198
H   -0.005425052   1.257377284   4.861076769
H   -0.649076241   0.682972116   3.226510634
C    0.767966816  -0.571758452   4.145003811
H    1.413271781  -0.743584093   4.995131675
H    0.762854829  -1.306958578   3.352694532

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.63