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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 | -958.4351967 | -958.7371942 | 0.3019974 | 0.0000000 | 958.7371942 | ||||||
cm-1 | 3693.5 | 3337.0 | 356.5 | ||||||||
eV | -26080.348 | 0.458 | -26079.890 | -26088.566 | 0.414 | -26088.152 | 8.218 | 0.044 | 8.262 | 0.000 | 26088.566 |