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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 | -38.4873349 | -38.8712111 | 0.3838761 | 0.0000000 | 38.8712111 | ||||||
| cm-1 | 3423.5 | 3673.8 | -250.3 | ||||||||
| eV | -1047.294 | 0.424 | -1046.869 | -1057.739 | 0.455 | -1057.284 | 10.446 | -0.031 | 10.415 | 0.000 | 1057.739 |