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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 | -163.4242619 | -163.8174353 | 0.3931734 | 0.0000000 | 163.8174353 | ||||||
| cm-1 | 1385.7 | 2018.2 | -632.5 | ||||||||
| eV | -4447.000 | 0.172 | -4446.829 | -4457.699 | 0.250 | -4457.449 | 10.699 | -0.078 | 10.620 | 0.000 | 4457.699 |