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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 | -498.7807419 | -499.1550797 | 0.3743378 | 0.0000000 | 499.1550797 | ||||||
| cm-1 | 7436.4 | 7974.3 | -538.0 | ||||||||
| eV | -13572.514 | 0.922 | -13571.592 | -13582.700 | 0.989 | -13581.712 | 10.186 | -0.067 | 10.120 | 0.000 | 13582.700 |