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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 | -241.9860035 | -242.3421656 | 0.3561622 | 0.0000000 | 242.3421656 | ||||||
cm-1 | 2743.6 | 3804.4 | -1060.8 | ||||||||
eV | -6584.774 | 0.340 | -6584.434 | -6594.466 | 0.472 | -6593.994 | 9.692 | -0.132 | 9.560 | 0.000 | 6594.466 |