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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 | -138.5053077 | -138.8261357 | 0.3208280 | 0.0000000 | 138.8261357 | ||||||
cm-1 | 5816.3 | 5353.6 | 462.7 | ||||||||
eV | -3768.921 | 0.721 | -3768.200 | -3777.651 | 0.664 | -3776.988 | 8.730 | 0.057 | 8.788 | 0.000 | 3777.651 |