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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 | -2688.7855298 | -2689.1547930 | 0.3692632 | 0.0000000 | 2689.1547930 | ||||||
| cm-1 | 338.6 | 281.0 | 57.6 | ||||||||
| eV | -73165.575 | 0.042 | -73165.533 | -73175.623 | 0.035 | -73175.588 | 10.048 | 0.007 | 10.055 | 0.000 | 73175.623 |