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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 | -30.4269880 | -30.7439537 | 0.3169657 | 0.0000000 | 30.7439537 | ||||||
cm-1 | 5776.8 | 5330.6 | 446.2 | ||||||||
eV | -827.960 | 0.716 | -827.244 | -836.586 | 0.661 | -835.925 | 8.625 | 0.055 | 8.680 | 0.000 | 836.586 |