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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 | -162.4738153 | -162.7304912 | 0.2566759 | 0.0000000 | 162.7304912 | ||||||
| cm-1 | 138.5 | 568.1 | -429.6 | ||||||||
| eV | -4421.137 | 0.017 | -4421.120 | -4428.122 | 0.070 | -4428.051 | 6.985 | -0.053 | 6.931 | 0.000 | 4428.122 |