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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 | -497.6026164 | -497.9779289 | 0.3753126 | 0.0000000 | 497.9779289 | ||||||
cm-1 | 473.4 | 387.9 | 85.5 | ||||||||
eV | -13540.456 | 0.059 | -13540.397 | -13550.669 | 0.048 | -13550.620 | 10.213 | 0.011 | 10.223 | 0.000 | 13550.669 |