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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 | -828.6091509 | -828.9849599 | 0.3758090 | 0.0000000 | 828.9849599 | ||||||
| cm-1 | 1147.4 | 1355.0 | -207.5 | ||||||||
| eV | -22547.602 | 0.142 | -22547.459 | -22557.828 | 0.168 | -22557.660 | 10.226 | -0.026 | 10.201 | 0.000 | 22557.828 |