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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 | -94.2792467 | -94.6362176 | 0.3569709 | 0.0000000 | 94.6362176 | ||||||
cm-1 | 7643.8 | 8439.0 | -795.2 | ||||||||
eV | -2565.469 | 0.948 | -2564.521 | -2575.182 | 1.046 | -2574.136 | 9.714 | -0.099 | 9.615 | 0.000 | 2575.182 |