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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 | -93.9915231 | -94.3373389 | 0.3458158 | 0.0000000 | 94.3373389 | ||||||
cm-1 | 7738.5 | 8434.5 | -696.0 | ||||||||
eV | -2557.639 | 0.959 | -2556.680 | -2567.050 | 1.046 | -2566.004 | 9.410 | -0.086 | 9.324 | 0.000 | 2567.050 |