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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 | -138.5479446 | -138.8738435 | 0.3258989 | 0.0000000 | 138.8738435 | ||||||
cm-1 | 5719.4 | 5241.3 | 478.2 | ||||||||
eV | -3770.081 | 0.709 | -3769.372 | -3778.949 | 0.650 | -3778.300 | 8.868 | 0.059 | 8.927 | 0.000 | 3778.949 |