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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 | -896.2899821 | -896.6688829 | 0.3789008 | 0.0000000 | 896.6688829 | ||||||
cm-1 | 3674.1 | 3097.0 | 577.1 | ||||||||
eV | -24389.291 | 0.456 | -24388.835 | -24399.601 | 0.384 | -24399.217 | 10.310 | 0.072 | 10.382 | 0.000 | 24399.601 |