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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 | -138.7255243 | -139.0583683 | 0.3328440 | 0.0000000 | 139.0583683 | ||||||
cm-1 | 5700.4 | 5194.7 | 505.7 | ||||||||
eV | -3774.913 | 0.707 | -3774.207 | -3783.971 | 0.644 | -3783.327 | 9.057 | 0.063 | 9.120 | 0.000 | 3783.971 |