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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 | -94.3144120 | -94.6725011 | 0.3580890 | 0.0000000 | 94.6725011 | ||||||
cm-1 | 7919.1 | 8721.0 | -801.9 | ||||||||
eV | -2566.426 | 0.982 | -2565.444 | -2576.170 | 1.081 | -2575.089 | 9.744 | -0.099 | 9.645 | 0.000 | 2576.170 |