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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 | -452.4826077 | -452.8139333 | 0.3313256 | 0.0000000 | 452.8139333 | ||||||
| cm-1 | 729.4 | 599.0 | 130.4 | ||||||||
| eV | -12312.678 | 0.090 | -12312.587 | -12321.694 | 0.074 | -12321.619 | 9.016 | 0.016 | 9.032 | 0.000 | 12321.694 |