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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 | -896.3370944 | -896.7873282 | 0.4502338 | 0.0000000 | 896.7873282 | ||||||
cm-1 | 2810.2 | 2372.7 | 437.4 | ||||||||
eV | -24390.573 | 0.348 | -24390.224 | -24402.824 | 0.294 | -24402.530 | 12.251 | 0.054 | 12.306 | 0.000 | 24402.824 |