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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 | -138.5443098 | -138.8708789 | 0.3265692 | 0.0000000 | 138.8708789 | ||||||
cm-1 | 5747.6 | 5282.7 | 464.9 | ||||||||
eV | -3769.982 | 0.713 | -3769.270 | -3778.869 | 0.655 | -3778.214 | 8.886 | 0.058 | 8.944 | 0.000 | 3778.869 |