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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 | -130.0346868 | -130.4005516 | 0.3658648 | 0.0000000 | 130.4005516 | ||||||
cm-1 | 2934.8 | 2883.2 | 51.6 | ||||||||
eV | -3538.424 | 0.364 | -3538.060 | -3548.379 | 0.357 | -3548.022 | 9.956 | 0.006 | 9.962 | 0.000 | 3548.379 |