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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 | -138.7020737 | -139.0319640 | 0.3298903 | 0.0000000 | 139.0319640 | ||||||
cm-1 | 5714.0 | 5231.9 | 482.1 | ||||||||
eV | -3774.275 | 0.708 | -3773.567 | -3783.252 | 0.649 | -3782.603 | 8.977 | 0.060 | 9.037 | 0.000 | 3783.252 |