Table 2. Experimental and theoretical first ADE and VDE, calculated from the PBE/TZP, PBE0/TZP, and CCSD(T)/VTZ methods for the global minimum inverse sandwich structures of La2B7– and La2B9–
ADE |
VDE1 |
|||||||
Exp | PBE | PBE0 | CCSD(T) | Exp | PBE | PBE0 | CCSD(T) | |
La2B7– | 1.2 | 1.33 | 1.27 | 1.35 | 1.35 | 1.38 | 1.32 | 1.40 |
La2B9– | 1.94 | 1.88 | 1.78 | 1.93 | 2.04 | 1.92 | 1.90 | 1.98 |