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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 | -113.6040726 | -114.0222696 | 0.4181969 | 0.0000000 | 114.0222696 | ||||||
cm-1 | 1539.3 | 1788.6 | -249.3 | ||||||||
eV | -3091.324 | 0.191 | -3091.133 | -3102.704 | 0.222 | -3102.482 | 11.380 | -0.031 | 11.349 | 0.000 | 3102.704 |