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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 | -422.4026430 | -422.8153410 | 0.4126980 | 0.0000000 | 422.8153410 | ||||||
| cm-1 | 663.5 | 631.6 | 31.9 | ||||||||
| eV | -11494.160 | 0.082 | -11494.078 | -11505.391 | 0.078 | -11505.312 | 11.230 | 0.004 | 11.234 | 0.000 | 11505.391 |