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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 | -76.1709389 | -76.5792567 | 0.4083177 | 0.0000000 | 76.5792567 | ||||||
cm-1 | 5284.2 | 5461.0 | -176.8 | ||||||||
eV | -2072.717 | 0.655 | -2072.062 | -2083.828 | 0.677 | -2083.150 | 11.111 | -0.022 | 11.089 | 0.000 | 2083.828 |