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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 | -106.3464593 | -106.7171177 | 0.3706584 | 0.0000000 | 106.7171177 | ||||||
| cm-1 | 180.7 | 500.5 | -319.7 | ||||||||
| eV | -2893.834 | 0.022 | -2893.812 | -2903.920 | 0.062 | -2903.858 | 10.086 | -0.040 | 10.046 | 0.000 | 2903.920 |