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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 | -498.7928213 | -499.1931205 | 0.4002992 | 0.0000000 | 499.1931205 | ||||||
| cm-1 | 7467.3 | 8104.6 | -637.3 | ||||||||
| eV | -13572.843 | 0.926 | -13571.917 | -13583.736 | 1.005 | -13582.731 | 10.893 | -0.079 | 10.814 | 0.000 | 13583.736 |