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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 | -137.9395769 | -138.2716698 | 0.3320928 | 0.0000000 | 138.2716698 | ||||||
cm-1 | 5629.8 | 5145.2 | 484.6 | ||||||||
eV | -3753.527 | 0.698 | -3752.829 | -3762.563 | 0.638 | -3761.926 | 9.037 | 0.060 | 9.097 | 0.000 | 3762.563 |