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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 | -138.4338081 | -138.7476147 | 0.3138065 | 0.0000000 | 138.7476147 | ||||||
cm-1 | 5771.3 | 5280.2 | 491.2 | ||||||||
eV | -3766.975 | 0.716 | -3766.260 | -3775.515 | 0.655 | -3774.860 | 8.539 | 0.061 | 8.600 | 0.000 | 3775.515 |