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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 | -460.1515254 | -460.6187168 | 0.4671914 | 0.0000000 | 460.6187168 | ||||||
cm-1 | 1263.7 | 1428.0 | -164.3 | ||||||||
eV | -12521.360 | 0.157 | -12521.203 | -12534.073 | 0.177 | -12533.896 | 12.713 | -0.020 | 12.693 | 0.000 | 12534.073 |