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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 | -588.8036576 | -589.1367877 | 0.3331302 | 0.0000000 | 589.1367877 | ||||||
cm-1 | 2017.7 | 1788.8 | 228.9 | ||||||||
eV | -16022.162 | 0.250 | -16021.912 | -16031.227 | 0.222 | -16031.005 | 9.065 | 0.028 | 9.093 | 0.000 | 16031.227 |