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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 | -534.3428221 | -534.7352499 | 0.3924278 | 0.0000000 | 534.7352499 | ||||||
cm-1 | 644.1 | 403.5 | 240.6 | ||||||||
eV | -14540.208 | 0.080 | -14540.128 | -14550.886 | 0.050 | -14550.836 | 10.679 | 0.030 | 10.708 | 0.000 | 14550.886 |