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57 Benzene ... Peptide (NH-pi) (1.50)

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 1.5)

Tags: mixed


Structure:

24

C    0.408779894   1.051025017   0.375536055
H    1.011938752   1.948545699   0.368077879
C    1.019167880  -0.199769627   0.289053431
H    2.095571302  -0.271833326   0.217190985
C    0.241722635  -1.356882700   0.296689948
H    0.715216333  -2.326588694   0.228072177
C   -1.146179707  -1.264257568   0.393901978
H   -1.749181865  -2.161926634   0.399409796
C   -1.757277805  -0.013960230   0.482951731
H   -2.833513775   0.058243677   0.559039176
C   -0.979686023   1.144206527   0.472283704
H   -1.454051418   2.114000878   0.537135888
C    0.272431419   2.018953495   5.702366622
H   -0.085713680   2.184684338   4.689073852
H    1.297014980   2.375663061   5.783808131
H   -0.331665454   2.592589324   6.400719341
C    0.235585085   0.565790383   6.118075449
O    0.520213490   0.213428966   7.256613512
N   -0.136810185  -0.299926361   5.138834357
H   -0.297938085   0.058064380   4.212766017
C   -0.173603058  -1.726805590   5.356921417
H   -0.095515488  -1.893713126   6.426917648
H   -1.108843594  -2.145156166   4.990183305
H    0.655523419  -2.230678354   4.859583985

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.8