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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 | -534.8939909 | -535.2922681 | 0.3982772 | 0.0000000 | 535.2922681 | ||||||
cm-1 | 511.6 | 400.0 | 111.6 | ||||||||
eV | -14555.206 | 0.063 | -14555.142 | -14566.043 | 0.050 | -14565.994 | 10.838 | 0.014 | 10.852 | 0.000 | 14566.043 |