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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 | -35.0883439 | -35.3938286 | 0.3054847 | 0.0000000 | 35.3938286 | ||||||
cm-1 | 3705.5 | 3387.0 | 318.5 | ||||||||
eV | -954.802 | 0.459 | -954.343 | -963.115 | 0.420 | -962.695 | 8.313 | 0.039 | 8.352 | 0.000 | 963.115 |