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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 | -18.1188831 | -18.5878497 | 0.4689666 | 0.0000000 | 18.5878497 | ||||||
| cm-1 | 756.5 | 904.2 | -147.7 | ||||||||
| eV | -493.040 | 0.094 | -492.946 | -505.801 | 0.112 | -505.689 | 12.761 | -0.018 | 12.743 | 0.000 | 505.801 |