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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 | -163.5674698 | -163.9751239 | 0.4076541 | 0.0000000 | 163.9751239 | ||||||
| cm-1 | 1602.1 | 2038.4 | -436.4 | ||||||||
| eV | -4450.897 | 0.199 | -4450.699 | -4461.990 | 0.253 | -4461.737 | 11.093 | -0.054 | 11.039 | 0.000 | 4461.990 |