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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 | -130.0961181 | -130.4703457 | 0.3742276 | 0.0000000 | 130.4703457 | ||||||
cm-1 | 2886.2 | 3024.4 | -138.2 | ||||||||
eV | -3540.095 | 0.358 | -3539.738 | -3550.279 | 0.375 | -3549.904 | 10.183 | -0.017 | 10.166 | 0.000 | 3550.279 |