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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 | -958.7919393 | -959.0995523 | 0.3076130 | 0.0000000 | 959.0995523 | ||||||
cm-1 | 3681.4 | 3297.2 | 384.2 | ||||||||
eV | -26090.056 | 0.456 | -26089.599 | -26098.426 | 0.409 | -26098.017 | 8.371 | 0.048 | 8.418 | 0.000 | 26098.426 |