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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 | -138.6348522 | -138.9551939 | 0.3203417 | 0.0000000 | 138.9551939 | ||||||
cm-1 | 5722.2 | 5240.2 | 482.0 | ||||||||
eV | -3772.446 | 0.709 | -3771.737 | -3781.163 | 0.650 | -3780.513 | 8.717 | 0.060 | 8.777 | 0.000 | 3781.163 |