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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 | -2569.9723571 | -2570.3829820 | 0.4106249 | 0.0000000 | 2570.3829820 | ||||||
| cm-1 | 1104.9 | 1184.7 | -79.8 | ||||||||
| eV | -69932.504 | 0.137 | -69932.367 | -69943.678 | 0.147 | -69943.531 | 11.174 | -0.010 | 11.164 | 0.000 | 69943.678 |