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24 Benzene ... Benzene (pi-pi) (1.05)

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 1.05)

Tags: dispersion


Structure:

24

C    0.712645325   1.120995701   0.060540783
H    1.357841649   1.986399167   0.127737169
C    1.258235731  -0.159251901   0.124233518
H    2.324954277  -0.287099878   0.246743035
C    0.426884963  -1.274526662   0.042650428
H    0.850444649  -2.268432680   0.094749952
C   -0.949577845  -1.110074058  -0.100313595
H   -1.594455696  -1.976273703  -0.163713480
C   -1.495525640   0.171050561  -0.161546018
H   -2.563782791   0.299221149  -0.273703115
C   -0.663827601   1.286642887  -0.083401433
H   -1.086900697   2.281000204  -0.132886135
C    2.009752970   1.109550853   3.773233926
H    2.654598094   1.975734596   3.836984644
C    2.555706096  -0.171600246   3.834753659
H    3.623912980  -0.299747296   3.947497878
C    1.724056616  -1.287200346   3.756103230
H    2.147138323  -2.281552781   3.805756893
C    0.347655055  -1.121565317   3.611386482
H   -0.297447541  -1.986975561   3.543753850
C   -0.197904816   0.158667430   3.547420654
H   -1.264532850   0.286496643   3.424241893
C    0.633372134   1.273948192   3.629491598
H    0.209847252   2.267853226   3.577122668

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.8