| |
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 | -2671.6600931 | -2672.0868243 | 0.4267312 | 0.0000000 | 2672.0868243 | ||||||
| cm-1 | 398.8 | 305.8 | 93.0 | ||||||||
| eV | -72699.568 | 0.049 | -72699.519 | -72711.180 | 0.038 | -72711.142 | 11.612 | 0.012 | 11.623 | 0.000 | 72711.180 |