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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 | -896.4124964 | -896.7969137 | 0.3844174 | 0.0000000 | 896.7969137 | ||||||
cm-1 | 3625.0 | 3069.5 | 555.4 | ||||||||
eV | -24392.625 | 0.449 | -24392.175 | -24403.085 | 0.381 | -24402.704 | 10.461 | 0.069 | 10.529 | 0.000 | 24403.085 |