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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 | -78.1931826 | -78.5683900 | 0.3752075 | 0.0000000 | 78.5683900 | ||||||
| cm-1 | 10297.7 | 10801.8 | -504.1 | ||||||||
| eV | -2127.745 | 1.277 | -2126.468 | -2137.955 | 1.339 | -2136.615 | 10.210 | -0.062 | 10.147 | 0.000 | 2137.955 |