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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 | -472.5448825 | -472.9163547 | 0.3714722 | 0.0000000 | 472.9163547 | ||||||
| cm-1 | 580.2 | 551.4 | 28.8 | ||||||||
| eV | -12858.600 | 0.072 | -12858.528 | -12868.708 | 0.068 | -12868.640 | 10.108 | 0.004 | 10.112 | 0.000 | 12868.708 |