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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 | -138.4982715 | -138.8179287 | 0.3196572 | 0.0000000 | 138.8179287 | ||||||
cm-1 | 5782.5 | 5338.2 | 444.3 | ||||||||
eV | -3768.730 | 0.717 | -3768.013 | -3777.428 | 0.662 | -3776.766 | 8.698 | 0.055 | 8.753 | 0.000 | 3777.428 |