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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 | -2858.7778961 | -2859.0358187 | 0.2579226 | 0.0000000 | 2859.0358187 | ||||||
| cm-1 | 258.3 | 199.7 | 58.7 | ||||||||
| eV | -77791.303 | 0.032 | -77791.271 | -77798.321 | 0.025 | -77798.296 | 7.018 | 0.007 | 7.026 | 0.000 | 77798.321 |