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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 | -833.0376873 | -833.4266777 | 0.3889904 | 0.0000000 | 833.4266777 | ||||||
| cm-1 | 1232.4 | 1506.2 | -273.7 | ||||||||
| eV | -22668.108 | 0.153 | -22667.955 | -22678.693 | 0.187 | -22678.507 | 10.585 | -0.034 | 10.551 | 0.000 | 22678.693 |