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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 | -794.9469849 | -795.2741579 | 0.3271730 | 0.0000000 | 795.2741579 | ||||||
cm-1 | 356.5 | 330.6 | 25.9 | ||||||||
eV | -21631.608 | 0.044 | -21631.563 | -21640.510 | 0.041 | -21640.469 | 8.903 | 0.003 | 8.906 | 0.000 | 21640.510 |