| |
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 | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -498.9714585 | -499.3782047 | 0.4067462 | 0.0000000 | 499.3782047 | ||||||
| cm-1 | 7410.6 | 8070.7 | -660.1 | ||||||||
| eV | -13577.704 | 0.919 | -13576.785 | -13588.772 | 1.001 | -13587.771 | 11.068 | -0.082 | 10.986 | 0.000 | 13588.772 |