| |
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 | -2647.1010257 | -2647.4653432 | 0.3643175 | 0.0000000 | 2647.4653432 | ||||||
| cm-1 | 385.5 | 305.7 | 79.7 | ||||||||
| eV | -72031.282 | 0.048 | -72031.234 | -72041.196 | 0.038 | -72041.158 | 9.914 | 0.010 | 9.923 | 0.000 | 72041.196 |