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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 | -3.2668326 | -3.6044135 | 0.3375809 | 0.0000000 | 3.6044135 | ||||||
cm-1 | 2769.8 | 3665.1 | -895.3 | ||||||||
eV | -88.895 | 0.343 | -88.552 | -98.081 | 0.454 | -97.627 | 9.186 | -0.111 | 9.075 | 0.000 | 98.081 |