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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 | -493.6785025 | -493.9794109 | 0.3009084 | 0.0000000 | 493.9794109 | ||||||
| cm-1 | 5546.1 | 5499.6 | 46.5 | ||||||||
| eV | -13433.675 | 0.688 | -13432.988 | -13441.863 | 0.682 | -13441.182 | 8.188 | 0.006 | 8.194 | 0.000 | 13441.863 |