| |
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 | -1661.7341736 | -1662.0679890 | 0.3338154 | 0.0000000 | 1662.0679890 | ||||||
| cm-1 | 1038.2 | 858.8 | 179.3 | ||||||||
| eV | -45218.086 | 0.129 | -45217.958 | -45227.170 | 0.106 | -45227.064 | 9.084 | 0.022 | 9.106 | 0.000 | 45227.170 |