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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 | -182.9600198 | -183.4209580 | 0.4609382 | 0.0000000 | 183.4209580 | ||||||
cm-1 | 1727.2 | 2138.3 | -411.1 | ||||||||
eV | -4978.595 | 0.214 | -4978.381 | -4991.138 | 0.265 | -4990.873 | 12.543 | -0.051 | 12.492 | 0.000 | 4991.138 |