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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 | -174.3550481 | -174.8271620 | 0.4721139 | 0.0000000 | 174.8271620 | ||||||
| cm-1 | 696.5 | 550.4 | 146.2 | ||||||||
| eV | -4744.442 | 0.086 | -4744.356 | -4757.289 | 0.068 | -4757.221 | 12.847 | 0.018 | 12.865 | 0.000 | 4757.289 |