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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 | -114.1494508 | -114.4870616 | 0.3376109 | 0.0000000 | 114.4870616 | ||||||
| cm-1 | 684.8 | 588.9 | 95.9 | ||||||||
| eV | -3106.165 | 0.085 | -3106.080 | -3115.351 | 0.073 | -3115.278 | 9.187 | 0.012 | 9.199 | 0.000 | 3115.351 |