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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 | -396.1813725 | -396.6383002 | 0.4569277 | 0.0000000 | 396.6383002 | ||||||
cm-1 | 2231.8 | 1196.3 | 1035.4 | ||||||||
eV | -10780.643 | 0.277 | -10780.367 | -10793.077 | 0.148 | -10792.929 | 12.434 | 0.128 | 12.562 | 0.000 | 10793.077 |