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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 | -534.8490842 | -535.2476128 | 0.3985286 | 0.0000000 | 535.2476128 | ||||||
cm-1 | 535.5 | 414.6 | 120.9 | ||||||||
eV | -14553.984 | 0.066 | -14553.917 | -14564.828 | 0.051 | -14564.777 | 10.845 | 0.015 | 10.860 | 0.000 | 14564.828 |