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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 | -74.0615772 | -74.4463303 | 0.3847532 | 0.0000000 | 74.4463303 | ||||||
cm-1 | 536.7 | 913.0 | -376.3 | ||||||||
eV | -2015.318 | 0.067 | -2015.251 | -2025.788 | 0.113 | -2025.674 | 10.470 | -0.047 | 10.423 | 0.000 | 2025.788 |