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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 | -460.3570444 | -460.8249462 | 0.4679018 | 0.0000000 | 460.8249462 | ||||||
| cm-1 | 1262.8 | 1426.5 | -163.7 | ||||||||
| eV | -12526.952 | 0.157 | -12526.796 | -12539.685 | 0.177 | -12539.508 | 12.732 | -0.020 | 12.712 | 0.000 | 12539.685 |