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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 | -761.7984616 | -761.9613880 | 0.1629264 | 0.0000000 | 761.9613880 | ||||||
| cm-1 | 39.1 | 58.4 | -19.3 | ||||||||
| eV | -20729.590 | 0.005 | -20729.586 | -20734.024 | 0.007 | -20734.017 | 4.433 | -0.002 | 4.431 | 0.000 | 20734.024 |