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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 | -499.5331091 | -499.9429370 | 0.4098279 | 0.0000000 | 499.9429370 | ||||||
| cm-1 | 7002.6 | 7977.3 | -974.6 | ||||||||
| eV | -13592.987 | 0.868 | -13592.119 | -13604.139 | 0.989 | -13603.150 | 11.152 | -0.121 | 11.031 | 0.000 | 13604.139 |