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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 | -5147.2823132 | -5147.6672309 | 0.3849177 | 0.0000000 | 5147.6672309 | ||||||
cm-1 | 190.8 | 166.6 | 24.2 | ||||||||
eV | -140064.675 | 0.024 | -140064.651 | -140075.149 | 0.021 | -140075.128 | 10.474 | 0.003 | 10.477 | 0.000 | 140075.149 |