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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 | -93.6314292 | -93.9746470 | 0.3432177 | 0.0000000 | 93.9746470 | ||||||
cm-1 | 7619.6 | 8345.7 | -726.1 | ||||||||
eV | -2547.841 | 0.945 | -2546.896 | -2557.180 | 1.035 | -2556.145 | 9.339 | -0.090 | 9.249 | 0.000 | 2557.180 |