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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 | -958.3374599 | -958.6364469 | 0.2989870 | 0.0000000 | 958.6364469 | ||||||
cm-1 | 3690.6 | 3318.6 | 372.0 | ||||||||
eV | -26077.688 | 0.458 | -26077.231 | -26085.824 | 0.411 | -26085.413 | 8.136 | 0.046 | 8.182 | 0.000 | 26085.824 |