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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 | -137.8312323 | -138.1541960 | 0.3229637 | 0.0000000 | 138.1541960 | ||||||
cm-1 | 5960.5 | 5471.4 | 489.1 | ||||||||
eV | -3750.579 | 0.739 | -3749.840 | -3759.367 | 0.678 | -3758.688 | 8.788 | 0.061 | 8.849 | 0.000 | 3759.367 |