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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 | -14.7238126 | -14.9076232 | 0.1838106 | 0.0000000 | 14.9076232 | ||||||
cm-1 | 125.5 | 161.0 | -35.5 | ||||||||
eV | -400.655 | 0.016 | -400.640 | -405.657 | 0.020 | -405.637 | 5.002 | -0.004 | 4.997 | 0.000 | 405.657 |