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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 | -249.3777323 | -249.8487595 | 0.4710272 | 0.0000000 | 249.8487595 | ||||||
| cm-1 | 1566.6 | 1161.7 | 404.9 | ||||||||
| eV | -6785.913 | 0.194 | -6785.719 | -6798.731 | 0.144 | -6798.586 | 12.817 | 0.050 | 12.868 | 0.000 | 6798.731 |