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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 | -2736.3002566 | -2736.6189789 | 0.3187223 | 0.0000000 | 2736.6189789 | ||||||
| cm-1 | 68.4 | 140.8 | -72.4 | ||||||||
| eV | -74458.517 | 0.008 | -74458.508 | -74467.190 | 0.017 | -74467.172 | 8.673 | -0.009 | 8.664 | 0.000 | 74467.190 |