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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 | -499.0029031 | -499.4118958 | 0.4089928 | 0.0000000 | 499.4118958 | ||||||
| cm-1 | 7376.9 | 8002.6 | -625.7 | ||||||||
| eV | -13578.560 | 0.915 | -13577.645 | -13589.689 | 0.992 | -13588.697 | 11.129 | -0.078 | 11.052 | 0.000 | 13589.689 |