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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 | -404.2508860 | -404.5647307 | 0.3138447 | 0.0000000 | 404.5647307 | ||||||
cm-1 | 165.0 | 284.7 | -119.6 | ||||||||
eV | -11000.226 | 0.020 | -11000.206 | -11008.766 | 0.035 | -11008.731 | 8.540 | -0.015 | 8.525 | 0.000 | 11008.766 |