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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 | -128.6813696 | -129.0382903 | 0.3569207 | 0.0000000 | 129.0382903 | ||||||
cm-1 | 2819.1 | 2960.1 | -141.0 | ||||||||
eV | -3501.598 | 0.350 | -3501.249 | -3511.310 | 0.367 | -3510.943 | 9.712 | -0.017 | 9.695 | 0.000 | 3511.310 |