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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 | -138.5932019 | -138.9192092 | 0.3260073 | 0.0000000 | 138.9192092 | ||||||
cm-1 | 6030.1 | 5519.4 | 510.7 | ||||||||
eV | -3771.313 | 0.748 | -3770.565 | -3780.184 | 0.684 | -3779.500 | 8.871 | 0.063 | 8.934 | 0.000 | 3780.184 |