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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 | -2861.0483921 | -2861.3202674 | 0.2718754 | 0.0000000 | 2861.3202674 | ||||||
cm-1 | 257.3 | 206.0 | 51.3 | ||||||||
eV | -77853.086 | 0.032 | -77853.054 | -77860.484 | 0.026 | -77860.459 | 7.398 | 0.006 | 7.404 | 0.000 | 77860.484 |