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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 | -437.1562642 | -437.4931577 | 0.3368935 | 0.0000000 | 437.4931577 | ||||||
| cm-1 | 5077.5 | 5290.5 | -213.0 | ||||||||
| eV | -11895.627 | 0.630 | -11894.997 | -11904.794 | 0.656 | -11904.138 | 9.167 | -0.026 | 9.141 | 0.000 | 11904.794 |