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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 | -243.8162009 | -244.2010683 | 0.3848674 | 0.0000000 | 244.2010683 | ||||||
cm-1 | 3119.2 | 3880.7 | -761.4 | ||||||||
eV | -6634.576 | 0.387 | -6634.189 | -6645.049 | 0.481 | -6644.568 | 10.473 | -0.094 | 10.378 | 0.000 | 6645.049 |