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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 | -137.8322370 | -138.1551990 | 0.3229620 | 0.0000000 | 138.1551990 | ||||||
cm-1 | 5960.7 | 5471.3 | 489.4 | ||||||||
eV | -3750.606 | 0.739 | -3749.867 | -3759.394 | 0.678 | -3758.716 | 8.788 | 0.061 | 8.849 | 0.000 | 3759.394 |