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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 | -124.2743138 | -124.6743668 | 0.4000530 | 0.0000000 | 124.6743668 | ||||||
cm-1 | 811.5 | 668.5 | 143.0 | ||||||||
eV | -3381.676 | 0.101 | -3381.575 | -3392.562 | 0.083 | -3392.479 | 10.886 | 0.018 | 10.904 | 0.000 | 3392.562 |