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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 | -138.6067285 | -138.9356913 | 0.3289627 | 0.0000000 | 138.9356913 | ||||||
cm-1 | 5736.7 | 5232.1 | 504.7 | ||||||||
eV | -3771.681 | 0.711 | -3770.970 | -3780.632 | 0.649 | -3779.984 | 8.952 | 0.063 | 9.014 | 0.000 | 3780.632 |