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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 | -793.5301802 | -793.8636653 | 0.3334851 | 0.0000000 | 793.8636653 | ||||||
cm-1 | 4006.2 | 3891.1 | 115.1 | ||||||||
eV | -21593.054 | 0.497 | -21592.558 | -21602.129 | 0.482 | -21601.646 | 9.075 | 0.014 | 9.089 | 0.000 | 21602.129 |