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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 | -499.7484881 | -500.1525629 | 0.4040747 | 0.0000000 | 500.1525629 | ||||||
| cm-1 | 7110.6 | 8104.4 | -993.7 | ||||||||
| eV | -13598.848 | 0.882 | -13597.966 | -13609.843 | 1.005 | -13608.839 | 10.995 | -0.123 | 10.872 | 0.000 | 13609.843 |