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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 | -540.7498433 | -541.0928699 | 0.3430266 | 0.0000000 | 541.0928699 | ||||||
| cm-1 | 1145.0 | 968.1 | 176.9 | ||||||||
| eV | -14714.552 | 0.142 | -14714.410 | -14723.886 | 0.120 | -14723.766 | 9.334 | 0.022 | 9.356 | 0.000 | 14723.886 |