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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 | -74.9746350 | -75.4193399 | 0.4447049 | 0.0000000 | 75.4193399 | ||||||
| cm-1 | 1528.8 | 1724.2 | -195.4 | ||||||||
| eV | -2040.164 | 0.190 | -2039.974 | -2052.265 | 0.214 | -2052.051 | 12.101 | -0.024 | 12.077 | 0.000 | 2052.265 |