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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 | -2969.0833915 | -2969.4193331 | 0.3359416 | 0.0000000 | 2969.4193331 | ||||||
| cm-1 | 267.6 | 227.0 | 40.6 | ||||||||
| eV | -80792.868 | 0.033 | -80792.835 | -80802.009 | 0.028 | -80801.981 | 9.141 | 0.005 | 9.146 | 0.000 | 80802.009 |