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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 | -138.5821812 | -138.9093716 | 0.3271903 | 0.0000000 | 138.9093716 | ||||||
cm-1 | 5740.3 | 5265.5 | 474.8 | ||||||||
eV | -3771.013 | 0.712 | -3770.301 | -3779.916 | 0.653 | -3779.263 | 8.903 | 0.059 | 8.962 | 0.000 | 3779.916 |