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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 | -497.4654392 | -497.8346051 | 0.3691659 | 0.0000000 | 497.8346051 | ||||||
cm-1 | 500.6 | 410.0 | 90.6 | ||||||||
eV | -13536.723 | 0.062 | -13536.661 | -13546.769 | 0.051 | -13546.718 | 10.046 | 0.011 | 10.057 | 0.000 | 13546.769 |