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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 | -1044.5411661 | -1044.8250302 | 0.2838642 | 0.0000000 | 1044.8250302 | ||||||
| cm-1 | 812.4 | 758.7 | 53.7 | ||||||||
| eV | -28423.411 | 0.101 | -28423.310 | -28431.135 | 0.094 | -28431.041 | 7.724 | 0.007 | 7.731 | 0.000 | 28431.135 |