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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 | -92.8641350 | -93.3556715 | 0.4915365 | 0.0000000 | 93.3556715 | ||||||
| cm-1 | 3065.8 | 3444.9 | -379.1 | ||||||||
| eV | -2526.962 | 0.380 | -2526.582 | -2540.337 | 0.427 | -2539.910 | 13.375 | -0.047 | 13.328 | 0.000 | 2540.337 |