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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 | -94.2740877 | -94.6315059 | 0.3574182 | 0.0000000 | 94.6315059 | ||||||
cm-1 | 7625.0 | 8453.8 | -828.7 | ||||||||
eV | -2565.328 | 0.945 | -2564.383 | -2575.054 | 1.048 | -2574.006 | 9.726 | -0.103 | 9.623 | 0.000 | 2575.054 |