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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 | -138.2465121 | -138.5729020 | 0.3263899 | 0.0000000 | 138.5729020 | ||||||
cm-1 | 5615.3 | 5188.3 | 426.9 | ||||||||
eV | -3761.879 | 0.696 | -3761.183 | -3770.760 | 0.643 | -3770.117 | 8.882 | 0.053 | 8.934 | 0.000 | 3770.760 |