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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 | -499.1682135 | -499.4902177 | 0.3220041 | 0.0000000 | 499.4902177 | ||||||
| cm-1 | 5309.9 | 4796.7 | 513.2 | ||||||||
| eV | -13583.058 | 0.658 | -13582.400 | -13591.820 | 0.595 | -13591.225 | 8.762 | 0.064 | 8.826 | 0.000 | 13591.820 |