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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 | -797.0166723 | -797.3448942 | 0.3282220 | 0.0000000 | 797.3448942 | ||||||
| cm-1 | 3937.0 | 3853.1 | 83.8 | ||||||||
| eV | -21687.927 | 0.488 | -21687.438 | -21696.858 | 0.478 | -21696.380 | 8.931 | 0.010 | 8.942 | 0.000 | 21696.858 |