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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 | -79.3008089 | -79.7099872 | 0.4091784 | 0.0000000 | 79.7099872 | ||||||
| cm-1 | 13686.4 | 15814.9 | -2128.5 | ||||||||
| eV | -2157.885 | 1.697 | -2156.188 | -2169.019 | 1.961 | -2167.058 | 11.134 | -0.264 | 10.870 | 0.000 | 2169.019 |