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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 | -958.7759291 | -959.0799794 | 0.3040503 | 0.0000000 | 959.0799794 | ||||||
cm-1 | 3686.6 | 3316.9 | 369.7 | ||||||||
eV | -26089.620 | 0.457 | -26089.163 | -26097.893 | 0.411 | -26097.482 | 8.274 | 0.046 | 8.319 | 0.000 | 26097.893 |