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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 | -138.5507712 | -138.8774661 | 0.3266950 | 0.0000000 | 138.8774661 | ||||||
cm-1 | 6049.1 | 5541.6 | 507.6 | ||||||||
eV | -3770.158 | 0.750 | -3769.408 | -3779.048 | 0.687 | -3778.361 | 8.890 | 0.063 | 8.953 | 0.000 | 3779.048 |