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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 | -14.8316245 | -15.0182189 | 0.1865944 | 0.0000000 | 15.0182189 | ||||||
cm-1 | 208.6 | 151.7 | 56.9 | ||||||||
eV | -403.589 | 0.026 | -403.563 | -408.667 | 0.019 | -408.648 | 5.077 | 0.007 | 5.085 | 0.000 | 408.667 |