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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 | -341.6308433 | -341.9766642 | 0.3458209 | 0.0000000 | 341.9766642 | ||||||
cm-1 | 2792.2 | 2737.8 | 54.4 | ||||||||
eV | -9296.248 | 0.346 | -9295.902 | -9305.658 | 0.339 | -9305.319 | 9.410 | 0.007 | 9.417 | 0.000 | 9305.658 |