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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 | -2862.9118676 | -2863.1764041 | 0.2645365 | 0.0000000 | 2863.1764041 | ||||||
| cm-1 | 260.4 | 202.9 | 57.5 | ||||||||
| eV | -77903.794 | 0.032 | -77903.762 | -77910.992 | 0.025 | -77910.967 | 7.198 | 0.007 | 7.206 | 0.000 | 77910.992 |