| |
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 | -2847.2612022 | -2847.5242034 | 0.2630012 | 0.0000000 | 2847.5242034 | ||||||
| cm-1 | 197.2 | 160.0 | 37.2 | ||||||||
| eV | -77477.918 | 0.024 | -77477.893 | -77485.074 | 0.020 | -77485.054 | 7.157 | 0.005 | 7.161 | 0.000 | 77485.074 |