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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 | -488.7667886 | -489.1520321 | 0.3852434 | 0.0000000 | 489.1520321 | ||||||
cm-1 | 1143.0 | 1025.7 | 117.3 | ||||||||
eV | -13300.021 | 0.142 | -13299.879 | -13310.504 | 0.127 | -13310.377 | 10.483 | 0.015 | 10.498 | 0.000 | 13310.504 |