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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 | -189.5234336 | -189.8913685 | 0.3679349 | -189.5164181 | 0.3749504 | ||||||
cm-1 | 8761.1 | 9145.9 | -384.8 | ||||||||
eV | -5157.195 | 1.086 | -5156.109 | -5167.207 | 1.134 | -5166.073 | 10.012 | -0.048 | 9.964 | -5157.004 | 10.203 |