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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 | -138.5755646 | -138.9020700 | 0.3265054 | 0.0000000 | 138.9020700 | ||||||
cm-1 | 5756.0 | 5295.6 | 460.4 | ||||||||
eV | -3770.833 | 0.714 | -3770.119 | -3779.718 | 0.657 | -3779.061 | 8.885 | 0.057 | 8.942 | 0.000 | 3779.718 |