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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 | -15.4735306 | -15.8908733 | 0.4173427 | 0.0000000 | 15.8908733 | ||||||
cm-1 | 1781.4 | 2749.3 | -967.9 | ||||||||
eV | -421.056 | 0.221 | -420.835 | -432.413 | 0.341 | -432.072 | 11.356 | -0.120 | 11.236 | 0.000 | 432.413 |