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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 | -113.4756070 | -113.8625553 | 0.3869483 | 0.0000000 | 113.8625553 | ||||||
| cm-1 | 5107.3 | 5635.8 | -528.5 | ||||||||
| eV | -3087.828 | 0.633 | -3087.195 | -3098.358 | 0.699 | -3097.659 | 10.529 | -0.066 | 10.464 | 0.000 | 3098.358 |