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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 | -895.9467548 | -896.2938814 | 0.3471267 | 0.0000000 | 896.2938814 | ||||||
cm-1 | 3792.2 | 3273.1 | 519.1 | ||||||||
eV | -24379.951 | 0.470 | -24379.481 | -24389.397 | 0.406 | -24388.991 | 9.446 | 0.064 | 9.510 | 0.000 | 24389.397 |