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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 | -93.4088789 | -93.7021151 | 0.2932363 | 0.0000000 | 93.7021151 | ||||||
| cm-1 | 5450.3 | 5684.6 | -234.3 | ||||||||
| eV | -2541.785 | 0.676 | -2541.109 | -2549.764 | 0.705 | -2549.059 | 7.979 | -0.029 | 7.950 | 0.000 | 2549.764 |