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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 | -297.9492997 | -298.2333706 | 0.2840709 | 0.0000000 | 298.2333706 | ||||||
cm-1 | 383.8 | 352.0 | 31.8 | ||||||||
eV | -8107.613 | 0.048 | -8107.565 | -8115.343 | 0.044 | -8115.299 | 7.730 | 0.004 | 7.734 | 0.000 | 8115.343 |