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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 | -2126.5423194 | -2126.8290051 | 0.2866857 | 0.0000000 | 2126.8290051 | ||||||
| cm-1 | 563.7 | 535.1 | 28.6 | ||||||||
| eV | -57866.159 | 0.070 | -57866.089 | -57873.960 | 0.066 | -57873.894 | 7.801 | 0.004 | 7.805 | 0.000 | 57873.960 |