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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 | -15.4551015 | -15.8740572 | 0.4189558 | 0.0000000 | 15.8740572 | ||||||
cm-1 | 1843.9 | 2733.9 | -890.0 | ||||||||
eV | -420.555 | 0.229 | -420.326 | -431.955 | 0.339 | -431.616 | 11.400 | -0.110 | 11.290 | 0.000 | 431.955 |