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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 | -15.4831389 | -15.9034330 | 0.4202941 | 0.0000000 | 15.9034330 | ||||||
cm-1 | 1852.4 | 2734.8 | -882.3 | ||||||||
eV | -421.318 | 0.230 | -421.088 | -432.754 | 0.339 | -432.415 | 11.437 | -0.109 | 11.327 | 0.000 | 432.754 |