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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 | -138.6395870 | -138.9840268 | 0.3444398 | 0.0000000 | 138.9840268 | ||||||
cm-1 | 5659.6 | 5130.0 | 529.6 | ||||||||
eV | -3772.575 | 0.702 | -3771.873 | -3781.948 | 0.636 | -3781.312 | 9.373 | 0.066 | 9.438 | 0.000 | 3781.948 |