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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 | -0.5831511 | -1.1229598 | 0.5398088 | -0.5524275 | 0.5705323 | ||||||
cm-1 | 937.9 | 2108.7 | -1170.9 | ||||||||
eV | -15.868 | 0.116 | -15.752 | -30.557 | 0.261 | -30.296 | 14.689 | -0.145 | 14.544 | -15.032 | 15.525 |