Home Features All Datasets Advanced search How to cite FAQ Contact

47 Benzene ... Benzene (TS) (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: mixed


Structure:

24

C    0.729188666   1.113101217   0.326728253
H    1.303215897   2.014222336   0.159160270
C    1.375087369  -0.119366352   0.412776946
H    2.450514736  -0.174623998   0.313307203
C    0.635039807  -1.280553386   0.629385409
H    1.136334479  -2.236017467   0.700217157
C   -0.750985629  -1.209654296   0.757890338
H   -1.324525898  -2.111412827   0.924198912
C   -1.397034430   0.022670814   0.673089633
H   -2.472425369   0.078488260   0.773997991
C   -0.656897314   1.184296216   0.458338585
H   -1.157828445   2.140587131   0.395096082
C    0.171554750   0.172595843   4.201004177
H    0.293681157   0.398079299   3.150577743
C   -0.919526818  -0.582302768   4.628340446
H   -1.640031347  -0.938817025   3.904646025
C   -1.080226799  -0.876428091   5.981290513
H   -1.927334386  -1.462396655   6.311538054
C   -0.148344238  -0.415374711   6.909784591
H   -0.272237734  -0.643340872   7.959792090
C    0.943240861   0.339727343   6.484544307
H    1.666359946   0.697560523   7.204926961
C    1.102044755   0.633212362   5.131052990
H    1.949302673   1.219287157   4.801005665

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.82