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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 | -896.6755593 | -897.0333796 | 0.3578203 | 0.0000000 | 897.0333796 | ||||||
cm-1 | 3838.2 | 3301.3 | 537.0 | ||||||||
eV | -24399.783 | 0.476 | -24399.307 | -24409.520 | 0.409 | -24409.110 | 9.737 | 0.067 | 9.803 | 0.000 | 24409.520 |