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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 | -138.7231436 | -139.0514230 | 0.3282794 | 0.0000000 | 139.0514230 | ||||||
cm-1 | 6009.7 | 5494.8 | 514.9 | ||||||||
eV | -3774.849 | 0.745 | -3774.104 | -3783.782 | 0.681 | -3783.100 | 8.933 | 0.064 | 8.997 | 0.000 | 3783.782 |