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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 | -94.2700523 | -94.6322281 | 0.3621758 | 0.0000000 | 94.6322281 | ||||||
cm-1 | 7929.5 | 8754.7 | -825.2 | ||||||||
eV | -2565.219 | 0.983 | -2564.235 | -2575.074 | 1.085 | -2573.988 | 9.855 | -0.102 | 9.753 | 0.000 | 2575.074 |