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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 | -138.3689681 | -138.6792912 | 0.3103231 | -138.3208631 | 0.3584281 | ||||||
cm-1 | 5779.1 | 5340.8 | 438.2 | ||||||||
eV | -3765.211 | 0.717 | -3764.495 | -3773.655 | 0.662 | -3772.993 | 8.444 | 0.054 | 8.499 | -3763.902 | 9.753 |