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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 | -2551.5373676 | -2551.9394286 | 0.4020610 | 0.0000000 | 2551.9394286 | ||||||
cm-1 | 849.4 | 1039.9 | -190.5 | ||||||||
eV | -69430.863 | 0.105 | -69430.757 | -69441.803 | 0.129 | -69441.674 | 10.941 | -0.024 | 10.917 | 0.000 | 69441.803 |