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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 | -89.5461739 | -89.7753478 | 0.2291740 | 0.0000000 | 89.7753478 | ||||||
cm-1 | 855.0 | 973.6 | -118.6 | ||||||||
eV | -2436.675 | 0.106 | -2436.569 | -2442.911 | 0.121 | -2442.791 | 6.236 | -0.015 | 6.221 | 0.000 | 2442.911 |