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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 | -0.5831511 | -1.1477934 | 0.5646423 | 0.0000000 | 1.1477934 | ||||||
cm-1 | 1006.9 | 2138.6 | -1131.7 | ||||||||
eV | -15.868 | 0.125 | -15.744 | -31.233 | 0.265 | -30.968 | 15.365 | -0.140 | 15.224 | 0.000 | 31.233 |