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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 | -22.4067437 | -22.8003046 | 0.3935608 | 0.0000000 | 22.8003046 | ||||||
cm-1 | 5176.1 | 5646.2 | -470.0 | ||||||||
eV | -609.719 | 0.642 | -609.077 | -620.428 | 0.700 | -619.728 | 10.709 | -0.058 | 10.651 | 0.000 | 620.428 |