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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 | -112.6816821 | -113.1917376 | 0.5100555 | 0.0000000 | 113.1917376 | ||||||
| cm-1 | 1108.1 | 1064.6 | 43.5 | ||||||||
| eV | -3066.225 | 0.137 | -3066.087 | -3080.104 | 0.132 | -3079.972 | 13.879 | 0.005 | 13.885 | 0.000 | 3080.104 |