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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 | -896.6879920 | -897.0641553 | 0.3761633 | 0.0000000 | 897.0641553 | ||||||
cm-1 | 3801.4 | 3209.2 | 592.3 | ||||||||
eV | -24400.121 | 0.471 | -24399.650 | -24410.357 | 0.398 | -24409.959 | 10.236 | 0.073 | 10.309 | 0.000 | 24410.357 |