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 | -15.5188198 | -16.0172757 | 0.4984558 | 0.0000000 | 16.0172757 | ||||||
cm-1 | 3957.3 | 3269.9 | 687.3 | ||||||||
eV | -422.289 | 0.491 | -421.798 | -435.852 | 0.405 | -435.447 | 13.564 | 0.085 | 13.649 | 0.000 | 435.852 |