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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 | -161.5998028 | -161.9364709 | 0.3366681 | 0.0000000 | 161.9364709 | ||||||
| cm-1 | 1037.4 | 1621.4 | -584.0 | ||||||||
| eV | -4397.354 | 0.129 | -4397.226 | -4406.515 | 0.201 | -4406.314 | 9.161 | -0.072 | 9.089 | 0.000 | 4406.515 |