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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 | -958.5334341 | -958.8340186 | 0.3005846 | 0.0000000 | 958.8340186 | ||||||
cm-1 | 3699.1 | 3328.6 | 370.4 | ||||||||
eV | -26083.021 | 0.459 | -26082.563 | -26091.201 | 0.413 | -26090.788 | 8.179 | 0.046 | 8.225 | 0.000 | 26091.201 |