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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| 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 | -212.0896108 | -212.5323982 | 0.4427874 | 0.0000000 | 212.5323982 | ||||||
| cm-1 | 4071.8 | 4453.1 | -381.3 | ||||||||
| eV | -5771.252 | 0.505 | -5770.747 | -5783.301 | 0.552 | -5782.749 | 12.049 | -0.047 | 12.002 | 0.000 | 5783.301 |