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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 | -342.8223485 | -343.1790223 | 0.3566739 | 0.0000000 | 343.1790223 | ||||||
| cm-1 | 5198.6 | 5272.9 | -74.3 | ||||||||
| eV | -9328.671 | 0.645 | -9328.026 | -9338.376 | 0.654 | -9337.722 | 9.706 | -0.009 | 9.696 | 0.000 | 9338.376 |