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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 | -138.6876179 | -139.0157428 | 0.3281249 | 0.0000000 | 139.0157428 | ||||||
cm-1 | 5720.2 | 5229.5 | 490.7 | ||||||||
eV | -3773.882 | 0.709 | -3773.173 | -3782.811 | 0.648 | -3782.162 | 8.929 | 0.061 | 8.990 | 0.000 | 3782.811 |