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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 | -138.5899638 | -138.9107578 | 0.3207939 | 0.0000000 | 138.9107578 | ||||||
cm-1 | 5708.7 | 5232.6 | 476.1 | ||||||||
eV | -3771.225 | 0.708 | -3770.517 | -3779.954 | 0.649 | -3779.305 | 8.729 | 0.059 | 8.788 | 0.000 | 3779.954 |