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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 | -2863.3695466 | -2863.6381686 | 0.2686220 | 0.0000000 | 2863.6381686 | ||||||
cm-1 | 276.5 | 211.2 | 65.3 | ||||||||
eV | -77916.248 | 0.034 | -77916.214 | -77923.557 | 0.026 | -77923.531 | 7.310 | 0.008 | 7.318 | 0.000 | 77923.557 |