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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 | -488.3169122 | -488.7084631 | 0.3915509 | 0.0000000 | 488.7084631 | ||||||
| cm-1 | 1134.3 | 1003.3 | 131.0 | ||||||||
| eV | -13287.779 | 0.141 | -13287.638 | -13298.434 | 0.124 | -13298.309 | 10.655 | 0.016 | 10.671 | 0.000 | 13298.434 |