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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 | -138.5458861 | -138.8725046 | 0.3266185 | 0.0000000 | 138.8725046 | ||||||
cm-1 | 5676.3 | 5189.5 | 486.8 | ||||||||
eV | -3770.025 | 0.704 | -3769.322 | -3778.913 | 0.643 | -3778.270 | 8.888 | 0.060 | 8.948 | 0.000 | 3778.913 |