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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 | -138.1520341 | -138.4616162 | 0.3095821 | -138.1226307 | 0.3389856 | ||||||
cm-1 | 5750.0 | 5272.7 | 477.3 | ||||||||
eV | -3759.308 | 0.713 | -3758.595 | -3767.732 | 0.654 | -3767.078 | 8.424 | 0.059 | 8.483 | -3758.508 | 9.224 |