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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 | -5119.6983160 | -5120.0887949 | 0.3904789 | -5119.6962236 | 0.3925713 | ||||||
| cm-1 | 158.3 | 144.8 | 13.4 | ||||||||
| eV | -139314.076 | 0.020 | -139314.057 | -139324.702 | 0.018 | -139324.684 | 10.625 | 0.002 | 10.627 | -139314.019 | 10.682 |