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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 | -324.4177172 | -324.6071191 | 0.1894019 | 0.0000000 | 324.6071191 | ||||||
cm-1 | 48.6 | 75.9 | -27.2 | ||||||||
eV | -8827.855 | 0.006 | -8827.849 | -8833.009 | 0.009 | -8833.000 | 5.154 | -0.003 | 5.151 | 0.000 | 8833.009 |