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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 | -106.8036970 | -107.2034376 | 0.3997406 | 0.0000000 | 107.2034376 | ||||||
| cm-1 | 213.9 | 447.1 | -233.2 | ||||||||
| eV | -2906.276 | 0.027 | -2906.250 | -2917.154 | 0.055 | -2917.098 | 10.877 | -0.029 | 10.849 | 0.000 | 2917.154 |