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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 | -2661.8747867 | -2662.2837343 | 0.4089477 | 0.0000000 | 2662.2837343 | ||||||
| cm-1 | 328.7 | 289.6 | 39.0 | ||||||||
| eV | -72433.297 | 0.041 | -72433.256 | -72444.425 | 0.036 | -72444.389 | 11.128 | 0.005 | 11.133 | 0.000 | 72444.425 |