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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 | -341.5323073 | -341.9055985 | 0.3732913 | 0.0000000 | 341.9055985 | ||||||
cm-1 | 1129.0 | 1128.3 | 0.6 | ||||||||
eV | -9293.567 | 0.140 | -9293.427 | -9303.724 | 0.140 | -9303.585 | 10.158 | 0.000 | 10.158 | 0.000 | 9303.724 |