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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 | -137.9784608 | -138.3103713 | 0.3319105 | 0.0000000 | 138.3103713 | ||||||
cm-1 | 5684.0 | 5196.2 | 487.9 | ||||||||
eV | -3754.585 | 0.705 | -3753.880 | -3763.617 | 0.644 | -3762.972 | 9.032 | 0.060 | 9.092 | 0.000 | 3763.617 |