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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 | -1923.5282219 | -1923.7994012 | 0.2711793 | 0.0000000 | 1923.7994012 | ||||||
| cm-1 | 645.3 | 754.3 | -109.0 | ||||||||
| eV | -52341.865 | 0.080 | -52341.785 | -52349.244 | 0.094 | -52349.150 | 7.379 | -0.014 | 7.366 | 0.000 | 52349.244 |