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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 | -342.1553795 | -342.5132296 | 0.3578501 | 0.0000000 | 342.5132296 | ||||||
cm-1 | 2828.3 | 2817.3 | 11.0 | ||||||||
eV | -9310.521 | 0.351 | -9310.171 | -9320.259 | 0.349 | -9319.910 | 9.738 | 0.001 | 9.739 | 0.000 | 9320.259 |