Table 2. Adsorption energy with (Eads-vdW) and without (Eads-GGA) vdW correction, adsorbate height and average hydrogen–carbon bond angles obtained with PBE + TS corrections for benzene adsorbed on the high symmetry sites of Cu(111).
| Surface Site | E ads-vdW (eV) | E ads-GGA (eV) | Height (Å) | Charge (e) | C–H angle (degrees) |
| BR-I | –1.027 | 0.023 | 2.959 | –0.59 | –0.663 |
| BR-R | –1.029 | 0.038 | 2.972 | –0.56 | –0.183 |
| FCC-I | –1.018 | 0.009 | 2.955 | –0.59 | –0.777 |
| FCC-R | –1.040 | 0.031 | 2.967 | –0.60 | –0.211 |
| HCP-I | –1.030 | 0.016 | 2.960 | –0.59 | –0.380 |
| HCP-R | –1.050 | 0.003 | 2.958 | –0.58 | –0.313 |
| TOP-I | –0.926 | 0.098 | 2.971 | –0.48 | –1.444 |
| TOP-R | –0.940 | 0.093 | 3.174 | –0.60 | –1.437 |