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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 | -3.2848332 | -3.6351993 | 0.3503662 | 0.0000000 | 3.6351993 | ||||||
cm-1 | 2881.0 | 3810.5 | -929.5 | ||||||||
eV | -89.385 | 0.357 | -89.028 | -98.919 | 0.472 | -98.446 | 9.534 | -0.115 | 9.419 | 0.000 | 98.919 |