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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 | -75.9286801 | -76.3910893 | 0.4624092 | 0.0000000 | 76.3910893 | ||||||
cm-1 | 4022.6 | 4575.2 | -552.6 | ||||||||
eV | -2066.124 | 0.499 | -2065.626 | -2078.707 | 0.567 | -2078.140 | 12.583 | -0.069 | 12.514 | 0.000 | 2078.707 |