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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 | -93.9699810 | -94.3130062 | 0.3430252 | 0.0000000 | 94.3130062 | ||||||
cm-1 | 7735.0 | 8382.5 | -647.5 | ||||||||
eV | -2557.053 | 0.959 | -2556.094 | -2566.387 | 1.039 | -2565.348 | 9.334 | -0.080 | 9.254 | 0.000 | 2566.387 |