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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 | -138.6076970 | -138.9328055 | 0.3251085 | 0.0000000 | 138.9328055 | ||||||
cm-1 | 5973.7 | 5480.2 | 493.5 | ||||||||
eV | -3771.707 | 0.741 | -3770.967 | -3780.554 | 0.679 | -3779.874 | 8.847 | 0.061 | 8.908 | 0.000 | 3780.554 |