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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 | -558.7128184 | -559.1716107 | 0.4587923 | 0.0000000 | 559.1716107 | ||||||
cm-1 | 461.3 | 361.6 | 99.6 | ||||||||
eV | -15203.349 | 0.057 | -15203.292 | -15215.833 | 0.045 | -15215.789 | 12.484 | 0.012 | 12.497 | 0.000 | 15215.833 |