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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 | -128.3487865 | -128.6695918 | 0.3208053 | 0.0000000 | 128.6695918 | ||||||
cm-1 | 2479.7 | 2731.2 | -251.5 | ||||||||
eV | -3492.548 | 0.307 | -3492.241 | -3501.278 | 0.339 | -3500.939 | 8.730 | -0.031 | 8.698 | 0.000 | 3501.278 |