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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 | -896.8501101 | -897.2357481 | 0.3856380 | 0.0000000 | 897.2357481 | ||||||
cm-1 | 3623.1 | 3067.9 | 555.3 | ||||||||
eV | -24404.533 | 0.449 | -24404.083 | -24415.026 | 0.380 | -24414.646 | 10.494 | 0.069 | 10.563 | 0.000 | 24415.026 |