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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 | -539.8767759 | -540.1960434 | 0.3192676 | 0.0000000 | 540.1960434 | ||||||
| cm-1 | 1211.0 | 996.8 | 214.3 | ||||||||
| eV | -14690.794 | 0.150 | -14690.644 | -14699.482 | 0.124 | -14699.358 | 8.688 | 0.027 | 8.714 | 0.000 | 14699.482 |