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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 | -138.5899638 | -138.9107605 | 0.3207967 | 0.0000000 | 138.9107605 | ||||||
cm-1 | 5721.4 | 5244.6 | 476.8 | ||||||||
eV | -3771.225 | 0.709 | -3770.515 | -3779.954 | 0.650 | -3779.304 | 8.729 | 0.059 | 8.788 | 0.000 | 3779.954 |