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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 | -15.4794200 | -15.9001009 | 0.4206810 | 0.0000000 | 15.9001009 | ||||||
cm-1 | 1878.1 | 2748.1 | -870.0 | ||||||||
eV | -421.216 | 0.233 | -420.984 | -432.664 | 0.341 | -432.323 | 11.447 | -0.108 | 11.339 | 0.000 | 432.664 |