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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 | -114.0127499 | -114.4020397 | 0.3892897 | 0.0000000 | 114.4020397 | ||||||
| cm-1 | 5050.5 | 5604.6 | -554.1 | ||||||||
| eV | -3102.445 | 0.626 | -3101.819 | -3113.038 | 0.695 | -3112.343 | 10.593 | -0.069 | 10.524 | 0.000 | 3113.038 |