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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 | -396.7341655 | -396.7777982 | 0.0436327 | -396.7157211 | 0.0620770 | ||||||
cm-1 | 89.8 | 173.3 | -83.5 | ||||||||
eV | -10795.686 | 0.011 | -10795.675 | -10796.873 | 0.021 | -10796.851 | 1.187 | -0.010 | 1.177 | -10795.184 | 1.689 |