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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 | -75.4710890 | -75.8569586 | 0.3858697 | 0.0000000 | 75.8569586 | ||||||
cm-1 | 704.0 | 957.9 | -253.9 | ||||||||
eV | -2053.673 | 0.087 | -2053.585 | -2064.173 | 0.119 | -2064.054 | 10.500 | -0.031 | 10.469 | 0.000 | 2064.173 |