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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 | -138.5216748 | -138.8371250 | 0.3154501 | 0.0000000 | 138.8371250 | ||||||
cm-1 | 5752.9 | 5310.9 | 442.0 | ||||||||
eV | -3769.366 | 0.713 | -3768.653 | -3777.950 | 0.658 | -3777.292 | 8.584 | 0.055 | 8.639 | 0.000 | 3777.950 |