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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 | -895.3111342 | -895.6724226 | 0.3612884 | 0.0000000 | 895.6724226 | ||||||
cm-1 | 3584.5 | 3248.0 | 336.5 | ||||||||
eV | -24362.655 | 0.444 | -24362.211 | -24372.486 | 0.403 | -24372.083 | 9.831 | 0.042 | 9.873 | 0.000 | 24372.486 |