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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 | -2571.8859147 | -2572.3198141 | 0.4338994 | 0.0000000 | 2572.3198141 | ||||||
| cm-1 | 1135.0 | 1268.3 | -133.3 | ||||||||
| eV | -69984.575 | 0.141 | -69984.434 | -69996.382 | 0.157 | -69996.225 | 11.807 | -0.017 | 11.790 | 0.000 | 69996.382 |