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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 | -622.4259273 | -622.8891139 | 0.4631866 | 0.0000000 | 622.8891139 | ||||||
cm-1 | 3267.2 | 2565.6 | 701.6 | ||||||||
eV | -16937.071 | 0.405 | -16936.666 | -16949.675 | 0.318 | -16949.357 | 12.604 | 0.087 | 12.691 | 0.000 | 16949.675 |