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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 | -94.1553872 | -94.5160179 | 0.3606308 | 0.0000000 | 94.5160179 | ||||||
cm-1 | 7634.9 | 8415.5 | -780.7 | ||||||||
eV | -2562.098 | 0.947 | -2561.152 | -2571.912 | 1.043 | -2570.868 | 9.813 | -0.097 | 9.716 | 0.000 | 2571.912 |