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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 | -2022.7838182 | -2023.1602160 | 0.3763978 | 0.0000000 | 2023.1602160 | ||||||
cm-1 | 355.9 | 297.3 | 58.6 | ||||||||
eV | -55042.747 | 0.044 | -55042.703 | -55052.989 | 0.037 | -55052.952 | 10.242 | 0.007 | 10.250 | 0.000 | 55052.989 |