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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 | -253.8020155 | -254.2251931 | 0.4231776 | 0.0000000 | 254.2251931 | ||||||
| cm-1 | 1565.2 | 1265.9 | 299.3 | ||||||||
| eV | -6906.304 | 0.194 | -6906.110 | -6917.819 | 0.157 | -6917.662 | 11.515 | 0.037 | 11.552 | 0.000 | 6917.819 |