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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 | -626.0647212 | -626.3421696 | 0.2774484 | 0.0000000 | 626.3421696 | ||||||
| cm-1 | 148.2 | 266.7 | -118.5 | ||||||||
| eV | -17036.087 | 0.018 | -17036.069 | -17043.637 | 0.033 | -17043.604 | 7.550 | -0.015 | 7.535 | 0.000 | 17043.637 |