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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 | -75.4048412 | -75.8207346 | 0.4158934 | 0.0000000 | 75.8207346 | ||||||
cm-1 | 699.2 | 952.1 | -252.9 | ||||||||
eV | -2051.870 | 0.087 | -2051.783 | -2063.187 | 0.118 | -2063.069 | 11.317 | -0.031 | 11.286 | 0.000 | 2063.187 |