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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 | -897.0018098 | -897.3881454 | 0.3863356 | 0.0000000 | 897.3881454 | ||||||
cm-1 | 3339.8 | 2680.1 | 659.7 | ||||||||
eV | -24408.661 | 0.414 | -24408.246 | -24419.173 | 0.332 | -24418.841 | 10.513 | 0.082 | 10.595 | 0.000 | 24419.173 |