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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 | -74.9793876 | -75.3932879 | 0.4139003 | 0.0000000 | 75.3932879 | ||||||
| cm-1 | 1527.0 | 1835.0 | -308.1 | ||||||||
| eV | -2040.293 | 0.189 | -2040.104 | -2051.556 | 0.228 | -2051.328 | 11.263 | -0.038 | 11.225 | 0.000 | 2051.556 |