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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 | -138.3913869 | -138.7025686 | 0.3111817 | -138.3682153 | 0.3343533 | ||||||
cm-1 | 5787.3 | 5322.9 | 464.4 | ||||||||
eV | -3765.821 | 0.718 | -3765.104 | -3774.289 | 0.660 | -3773.629 | 8.468 | 0.058 | 8.525 | -3765.191 | 9.098 |