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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 | -1924.8837444 | -1925.1918732 | 0.3081288 | 0.0000000 | 1925.1918732 | ||||||
| cm-1 | 628.6 | 762.7 | -134.0 | ||||||||
| eV | -52378.750 | 0.078 | -52378.673 | -52387.135 | 0.095 | -52387.041 | 8.385 | -0.017 | 8.368 | 0.000 | 52387.135 |