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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 | -534.9361273 | -535.3261600 | 0.3900327 | 0.0000000 | 535.3261600 | ||||||
cm-1 | 477.5 | 373.2 | 104.3 | ||||||||
eV | -14556.352 | 0.059 | -14556.293 | -14566.966 | 0.046 | -14566.919 | 10.613 | 0.013 | 10.626 | 0.000 | 14566.966 |