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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 | -198.4977283 | -199.0513215 | 0.5535931 | 0.0000000 | 199.0513215 | ||||||
| cm-1 | 458.4 | 439.1 | 19.3 | ||||||||
| eV | -5401.398 | 0.057 | -5401.341 | -5416.462 | 0.054 | -5416.407 | 15.064 | 0.002 | 15.066 | 0.000 | 5416.462 |