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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 | -199.9204873 | -200.1702926 | 0.2498053 | 0.0000000 | 200.1702926 | ||||||
| cm-1 | 766.1 | 688.0 | 78.1 | ||||||||
| eV | -5440.113 | 0.095 | -5440.018 | -5446.911 | 0.085 | -5446.825 | 6.798 | 0.010 | 6.807 | 0.000 | 5446.911 |