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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 | -2863.5061714 | -2863.7815189 | 0.2753475 | 0.0000000 | 2863.7815189 | ||||||
| cm-1 | 254.1 | 197.0 | 57.2 | ||||||||
| eV | -77919.966 | 0.032 | -77919.934 | -77927.458 | 0.024 | -77927.434 | 7.493 | 0.007 | 7.500 | 0.000 | 77927.458 |