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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 | -834.1568514 | -834.5213017 | 0.3644503 | 0.0000000 | 834.5213017 | ||||||
cm-1 | 1273.4 | 1446.3 | -172.9 | ||||||||
eV | -22698.562 | 0.158 | -22698.404 | -22708.479 | 0.179 | -22708.300 | 9.917 | -0.021 | 9.896 | 0.000 | 22708.479 |