| |
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 | -547.3151223 | -547.7568893 | 0.4417671 | 0.0000000 | 547.7568893 | ||||||
| cm-1 | 1809.9 | 1519.8 | 290.1 | ||||||||
| eV | -14893.202 | 0.224 | -14892.977 | -14905.223 | 0.188 | -14905.035 | 12.021 | 0.036 | 12.057 | 0.000 | 14905.223 |