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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 | -534.2443992 | -534.6305148 | 0.3861157 | 0.0000000 | 534.6305148 | ||||||
| cm-1 | 656.1 | 406.3 | 249.8 | ||||||||
| eV | -14537.529 | 0.081 | -14537.448 | -14548.036 | 0.050 | -14547.986 | 10.507 | 0.031 | 10.538 | 0.000 | 14548.036 |