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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 | -138.6019431 | -138.9216077 | 0.3196646 | 0.0000000 | 138.9216077 | ||||||
cm-1 | 5692.4 | 5231.8 | 460.6 | ||||||||
eV | -3771.551 | 0.706 | -3770.845 | -3780.249 | 0.649 | -3779.601 | 8.699 | 0.057 | 8.756 | 0.000 | 3780.249 |