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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 | -2967.3299255 | -2967.6573486 | 0.3274231 | 0.0000000 | 2967.6573486 | ||||||
| cm-1 | 254.1 | 219.0 | 35.1 | ||||||||
| eV | -80745.154 | 0.032 | -80745.122 | -80754.063 | 0.027 | -80754.036 | 8.910 | 0.004 | 8.914 | 0.000 | 80754.063 |