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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 | -297.9704128 | -298.2613658 | 0.2909530 | 0.0000000 | 298.2613658 | ||||||
cm-1 | 391.0 | 357.9 | 33.1 | ||||||||
eV | -8108.187 | 0.048 | -8108.139 | -8116.105 | 0.044 | -8116.060 | 7.917 | 0.004 | 7.921 | 0.000 | 8116.105 |