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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 | -896.2854470 | -896.6672788 | 0.3818318 | 0.0000000 | 896.6672788 | ||||||
cm-1 | 3482.1 | 2851.3 | 630.8 | ||||||||
eV | -24389.167 | 0.432 | -24388.736 | -24399.558 | 0.354 | -24399.204 | 10.390 | 0.078 | 10.468 | 0.000 | 24399.558 |