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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 | -958.3479707 | -958.6477204 | 0.2997497 | 0.0000000 | 958.6477204 | ||||||
cm-1 | 3721.1 | 3325.5 | 395.6 | ||||||||
eV | -26077.975 | 0.461 | -26077.513 | -26086.131 | 0.412 | -26085.719 | 8.157 | 0.049 | 8.206 | 0.000 | 26086.131 |