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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 | -111.5623487 | -111.8544990 | 0.2921503 | 0.0000000 | 111.8544990 | ||||||
cm-1 | 10767.8 | 11220.8 | -452.9 | ||||||||
eV | -3035.766 | 1.335 | -3034.431 | -3043.716 | 1.391 | -3042.325 | 7.950 | -0.056 | 7.894 | 0.000 | 3043.716 |