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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 | -2673.6296460 | -2674.0645037 | 0.4348577 | 0.0000000 | 2674.0645037 | ||||||
| cm-1 | 379.1 | 332.1 | 47.0 | ||||||||
| eV | -72753.163 | 0.047 | -72753.116 | -72764.996 | 0.041 | -72764.955 | 11.833 | 0.006 | 11.839 | 0.000 | 72764.996 |