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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 | -78.5254153 | -78.9901573 | 0.4647420 | -78.5253989 | 0.4647584 | ||||||
cm-1 | 689.5 | 793.6 | -104.2 | ||||||||
eV | -2136.785 | 0.085 | -2136.700 | -2149.431 | 0.098 | -2149.333 | 12.646 | -0.013 | 12.633 | -2136.785 | 12.647 |