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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 | -437.1283296 | -437.4672151 | 0.3388855 | 0.0000000 | 437.4672151 | ||||||
| cm-1 | 5019.2 | 5241.8 | -222.6 | ||||||||
| eV | -11894.867 | 0.622 | -11894.244 | -11904.088 | 0.650 | -11903.438 | 9.222 | -0.028 | 9.194 | 0.000 | 11904.088 |