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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 | -75.1825041 | -75.6538402 | 0.4713361 | 0.0000000 | 75.6538402 | ||||||
| cm-1 | 1586.8 | 1897.0 | -310.2 | ||||||||
| eV | -2045.820 | 0.197 | -2045.623 | -2058.646 | 0.235 | -2058.410 | 12.826 | -0.038 | 12.787 | 0.000 | 2058.646 |