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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 | -895.5723312 | -895.9039128 | 0.3315816 | 0.0000000 | 895.9039128 | ||||||
cm-1 | 3937.8 | 3440.0 | 497.8 | ||||||||
eV | -24369.762 | 0.488 | -24369.274 | -24378.785 | 0.427 | -24378.359 | 9.023 | 0.062 | 9.085 | 0.000 | 24378.785 |