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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 | -459.7918792 | -460.2374818 | 0.4456025 | 0.0000000 | 460.2374818 | ||||||
| cm-1 | 1239.8 | 1351.2 | -111.3 | ||||||||
| eV | -12511.573 | 0.154 | -12511.420 | -12523.699 | 0.168 | -12523.531 | 12.125 | -0.014 | 12.112 | 0.000 | 12523.699 |