![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
composite | G2 | 9.604 |
---|---|---|
G3 | 9.597 | |
G3B3 | 9.600 | |
G4 | 9.613 | |
CBS-Q | 9.582 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 10.128 | 9.690 | 10.157 | 9.636 | 6.958 | 9.280 | |||
density functional | B3LYP | 9.924 | 9.589 | 10.020 | 9.537 | 9.998 | ||||
PBEPBE | 9.342 | |||||||||
Moller Plesset perturbation | MP2 | 9.834 | 9.285 | 9.818 | 9.267 | 9.864 | 9.744 | 9.494 |