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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 | -15.4728218 | -15.8883300 | 0.4155082 | 0.0000000 | 15.8883300 | ||||||
cm-1 | 1777.5 | 2765.7 | -988.3 | ||||||||
eV | -421.037 | 0.220 | -420.817 | -432.343 | 0.343 | -432.001 | 11.307 | -0.123 | 11.184 | 0.000 | 432.343 |