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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 | -958.3530324 | -958.6590006 | 0.3059682 | 0.0000000 | 958.6590006 | ||||||
cm-1 | 3748.6 | 3350.2 | 398.4 | ||||||||
eV | -26078.112 | 0.465 | -26077.647 | -26086.438 | 0.415 | -26086.023 | 8.326 | 0.049 | 8.375 | 0.000 | 26086.438 |