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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 | -138.5532388 | -138.8822662 | 0.3290273 | 0.0000000 | 138.8822662 | ||||||
cm-1 | 5762.4 | 5277.9 | 484.5 | ||||||||
eV | -3770.225 | 0.714 | -3769.511 | -3779.179 | 0.654 | -3778.524 | 8.953 | 0.060 | 9.013 | 0.000 | 3779.179 |