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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 | -94.9747339 | -95.2561174 | 0.2813835 | -94.9512029 | 0.3049145 | ||||||
| cm-1 | 13120.4 | 13567.1 | -446.7 | ||||||||
| eV | -2584.394 | 1.627 | -2582.767 | -2592.051 | 1.682 | -2590.369 | 7.657 | -0.055 | 7.601 | -2583.754 | 8.297 |