Home Features All Datasets Advanced search How to cite FAQ Contact

50 Benzene ... Ethyne (CH-pi) (2.00)

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 2.0)

Tags: mixed


Structure:

16

C    0.836611945   1.114856004   0.231007899
H    1.485452496   1.979680492   0.214704905
C    1.384187808  -0.166965327   0.260056882
H    2.457684188  -0.296287533   0.266059770
C    0.547479343  -1.281846518   0.286930509
H    0.971917839  -2.275979177   0.313876700
C   -0.836667095  -1.115003650   0.284562794
H   -1.485553528  -1.979568513   0.309697837
C   -1.384162741   0.166850149   0.255605400
H   -2.457644693   0.296459269   0.258540553
C   -0.547498329   1.281748263   0.228977433
H   -0.972141239   2.276001368   0.211160926
C    0.009316082   0.144998025   6.756719647
H    0.006306948   0.127442477   5.692644142
C    0.012976529   0.164578879   7.969095820
H    0.016088937   0.181751807   9.030292831

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.27