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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 | -459.7986878 | -460.2459844 | 0.4472966 | 0.0000000 | 460.2459844 | ||||||
| cm-1 | 1272.2 | 1408.7 | -136.4 | ||||||||
| eV | -12511.759 | 0.158 | -12511.601 | -12523.930 | 0.175 | -12523.755 | 12.172 | -0.017 | 12.155 | 0.000 | 12523.930 |