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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 | -112.6396431 | -113.1603043 | 0.5206613 | 0.0000000 | 113.1603043 | ||||||
| cm-1 | 1365.6 | 1015.2 | 350.4 | ||||||||
| eV | -3065.081 | 0.169 | -3064.911 | -3079.248 | 0.126 | -3079.123 | 14.168 | 0.043 | 14.211 | 0.000 | 3079.248 |