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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 | -114.0759894 | -114.4759827 | 0.3999933 | 0.0000000 | 114.4759827 | ||||||
| cm-1 | 5264.0 | 5869.7 | -605.7 | ||||||||
| eV | -3104.166 | 0.653 | -3103.513 | -3115.050 | 0.728 | -3114.322 | 10.884 | -0.075 | 10.809 | 0.000 | 3115.050 |