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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 | -138.5866771 | -138.9140423 | 0.3273652 | 0.0000000 | 138.9140423 | ||||||
cm-1 | 6083.0 | 5569.7 | 513.2 | ||||||||
eV | -3771.135 | 0.754 | -3770.381 | -3780.043 | 0.691 | -3779.353 | 8.908 | 0.064 | 8.972 | 0.000 | 3780.043 |