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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -68.1831981 | -68.5091157 | 0.3259175 | 0.0000000 | 68.5091157 | ||||||
cm-1 | 3610.8 | 3257.7 | 353.1 | ||||||||
eV | -1855.359 | 0.448 | -1854.911 | -1864.228 | 0.404 | -1863.824 | 8.869 | 0.044 | 8.912 | 0.000 | 1864.228 |