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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 | -75.2531455 | -75.7282851 | 0.4751395 | 0.0000000 | 75.7282851 | ||||||
| cm-1 | 1504.7 | 1813.3 | -308.6 | ||||||||
| eV | -2047.742 | 0.187 | -2047.556 | -2060.671 | 0.225 | -2060.447 | 12.929 | -0.038 | 12.891 | 0.000 | 2060.671 |