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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 | -678.0483848 | -678.2422603 | 0.1938755 | 0.0000000 | 678.2422603 | ||||||
cm-1 | 744.1 | 603.8 | 140.3 | ||||||||
eV | -18450.635 | 0.092 | -18450.543 | -18455.910 | 0.075 | -18455.836 | 5.276 | 0.017 | 5.293 | 0.000 | 18455.910 |