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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 | -958.4674966 | -958.7678191 | 0.3003225 | 0.0000000 | 958.7678191 | ||||||
cm-1 | 3899.4 | 3502.0 | 397.3 | ||||||||
eV | -26081.227 | 0.483 | -26080.744 | -26089.399 | 0.434 | -26088.965 | 8.172 | 0.049 | 8.221 | 0.000 | 26089.399 |