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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 | -2233.5194519 | -2233.8633774 | 0.3439255 | 0.0000000 | 2233.8633774 | ||||||
| cm-1 | 4741.0 | 4776.6 | -35.6 | ||||||||
| eV | -60777.155 | 0.588 | -60776.567 | -60786.514 | 0.592 | -60785.922 | 9.359 | -0.004 | 9.354 | 0.000 | 60786.514 |