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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 | -129.9105364 | -130.2842487 | 0.3737123 | 0.0000000 | 130.2842487 | ||||||
cm-1 | 4254.8 | 2899.3 | 1355.5 | ||||||||
eV | -3535.045 | 0.528 | -3534.518 | -3545.215 | 0.359 | -3544.855 | 10.169 | 0.168 | 10.337 | 0.000 | 3545.215 |