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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 | -342.1619565 | -342.5252502 | 0.3632937 | 0.0000000 | 342.5252502 | ||||||
cm-1 | 2854.2 | 2830.2 | 24.0 | ||||||||
eV | -9310.700 | 0.354 | -9310.346 | -9320.586 | 0.351 | -9320.235 | 9.886 | 0.003 | 9.889 | 0.000 | 9320.586 |