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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 | -55.8732355 | -56.1843563 | 0.3111208 | -55.8441365 | 0.3402198 | ||||||
cm-1 | 6901.4 | 7297.4 | -396.0 | ||||||||
eV | -1520.388 | 0.856 | -1519.532 | -1528.854 | 0.905 | -1527.949 | 8.466 | -0.049 | 8.417 | -1519.596 | 9.258 |