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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 | -176.0458161 | -176.4363097 | 0.3904936 | 0.0000000 | 176.4363097 | ||||||
| cm-1 | 4143.3 | 4212.1 | -68.8 | ||||||||
| eV | -4790.450 | 0.514 | -4789.937 | -4801.076 | 0.522 | -4800.554 | 10.626 | -0.009 | 10.617 | 0.000 | 4801.076 |