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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 | -129.9192365 | -130.2774614 | 0.3582249 | 0.0000000 | 130.2774614 | ||||||
cm-1 | 3547.1 | 3050.2 | 496.9 | ||||||||
eV | -3535.282 | 0.440 | -3534.842 | -3545.030 | 0.378 | -3544.652 | 9.748 | 0.062 | 9.809 | 0.000 | 3545.030 |