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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 | -130.1142298 | -130.4839838 | 0.3697540 | 0.0000000 | 130.4839838 | ||||||
cm-1 | 2795.8 | 2839.1 | -43.3 | ||||||||
eV | -3540.588 | 0.347 | -3540.242 | -3550.650 | 0.352 | -3550.298 | 10.062 | -0.005 | 10.056 | 0.000 | 3550.650 |