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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 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -75.1500473 | -75.6263373 | 0.4762900 | 0.0000000 | 75.6263373 | ||||||
| cm-1 | 1524.2 | 1807.8 | -283.5 | ||||||||
| eV | -2044.937 | 0.189 | -2044.748 | -2057.897 | 0.224 | -2057.673 | 12.961 | -0.035 | 12.925 | 0.000 | 2057.897 |