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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 | -78.4213760 | -78.8741767 | 0.4528007 | 0.0000000 | 78.8741767 | ||||||
| cm-1 | 697.9 | 727.6 | -29.6 | ||||||||
| eV | -2133.954 | 0.087 | -2133.868 | -2146.275 | 0.090 | -2146.185 | 12.321 | -0.004 | 12.318 | 0.000 | 2146.275 |