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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 | -113.4559637 | -113.7486767 | 0.2927130 | 0.0000000 | 113.7486767 | ||||||
| cm-1 | 3587.7 | 2882.3 | 705.4 | ||||||||
| eV | -3087.294 | 0.445 | -3086.849 | -3095.259 | 0.357 | -3094.902 | 7.965 | 0.087 | 8.053 | 0.000 | 3095.259 |