Table 4 The lowest energy for optimized structure for both compounds with different functional and basis sets
From: Crystallographic and DFT study of novel dimethoxybenzene derivatives
COMPOUND 1 | Functional/basis sets | Energy (Eh) | Energy (eV) | SCF convergence |
PBE_ def2-TZVP | − 6331.28610 | − 172,283.0535 | 17 | |
PBE0_ def2-TZVP | − 6331.53464 | − 172,289.8166 | 13 | |
B3LYP_ def2-TZVP | − 6332.58400 | − 172,318.3710 | 13 | |
B3LYP_ 6-311G(d,p) | − 6332.34567 | − 172,311.8859 | 13 | |
COMPOUND 2 | Functional/basis sets | Energy (Eh) | Energy (eV) | SCF convergence |
PBE_ def2-TZVP | − 1224.31749 | − 33,315.3727 | 19 | |
PBE0_ def2-TZVP | − 1224.23899 | − 33,313.2366 | 18 | |
B3LYP_ def2-TZVP | − 1224.96060 | − 33,332.8726 | 17 | |
B3LYP_ 6-311G(d,p) | − 1225.11720 | − 33,337.1337 | 17 |