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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 | -497.5901132 | -497.9591503 | 0.3690371 | 0.0000000 | 497.9591503 | ||||||
| cm-1 | 450.3 | 369.6 | 80.7 | ||||||||
| eV | -13540.116 | 0.056 | -13540.060 | -13550.158 | 0.046 | -13550.112 | 10.042 | 0.010 | 10.052 | 0.000 | 13550.158 |