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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 | -9.8868105 | -10.1967743 | 0.3099637 | 0.0000000 | 10.1967743 | ||||||
cm-1 | 249.0 | 394.3 | -145.2 | ||||||||
eV | -269.034 | 0.031 | -269.003 | -277.468 | 0.049 | -277.419 | 8.435 | -0.018 | 8.417 | 0.000 | 277.468 |