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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 | -996.2612857 | -996.6139057 | 0.3526201 | 0.0000000 | 996.6139057 | ||||||
| cm-1 | 2376.4 | 2343.5 | 32.9 | ||||||||
| eV | -27109.648 | 0.295 | -27109.354 | -27119.244 | 0.291 | -27118.953 | 9.595 | 0.004 | 9.599 | 0.000 | 27119.244 |