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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 | -389.0848935 | -389.3566974 | 0.2718039 | 0.0000000 | 389.3566974 | ||||||
cm-1 | 483.2 | 393.5 | 89.7 | ||||||||
eV | -10587.538 | 0.060 | -10587.478 | -10594.935 | 0.049 | -10594.886 | 7.396 | 0.011 | 7.407 | 0.000 | 10594.935 |