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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 | -496.9370477 | -497.2602551 | 0.3232074 | 0.0000000 | 497.2602551 | ||||||
cm-1 | 573.6 | 392.1 | 181.5 | ||||||||
eV | -13522.345 | 0.071 | -13522.274 | -13531.140 | 0.049 | -13531.091 | 8.795 | 0.023 | 8.817 | 0.000 | 13531.140 |