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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 | -129.9584106 | -130.3265650 | 0.3681544 | 0.0000000 | 130.3265650 | ||||||
cm-1 | 2914.4 | 2963.9 | -49.5 | ||||||||
eV | -3536.348 | 0.361 | -3535.987 | -3546.366 | 0.367 | -3545.999 | 10.018 | -0.006 | 10.012 | 0.000 | 3546.366 |