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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 | -229.4726866 | -229.7912930 | 0.3186064 | 0.0000000 | 229.7912930 | ||||||
| cm-1 | 14598.8 | 14804.7 | -205.9 | ||||||||
| eV | -6244.269 | 1.810 | -6242.459 | -6252.939 | 1.836 | -6251.104 | 8.670 | -0.026 | 8.644 | 0.000 | 6252.939 |