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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 | -28.2363353 | -28.6183169 | 0.3819816 | 0.0000000 | 28.6183169 | ||||||
cm-1 | 10304.8 | 10658.0 | -353.2 | ||||||||
eV | -768.350 | 1.278 | -767.072 | -778.744 | 1.321 | -777.423 | 10.394 | -0.044 | 10.350 | 0.000 | 778.744 |