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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 | -498.8638907 | -499.1837205 | 0.3198298 | 0.0000000 | 499.1837205 | ||||||
| cm-1 | 5354.4 | 4859.8 | 494.6 | ||||||||
| eV | -13574.777 | 0.664 | -13574.113 | -13583.480 | 0.603 | -13582.877 | 8.703 | 0.061 | 8.764 | 0.000 | 13583.480 |