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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 | -546.9111871 | -547.3458501 | 0.4346630 | 0.0000000 | 547.3458501 | ||||||
| cm-1 | 1799.7 | 1381.6 | 418.1 | ||||||||
| eV | -14882.210 | 0.223 | -14881.987 | -14894.038 | 0.171 | -14893.867 | 11.828 | 0.052 | 11.880 | 0.000 | 14894.038 |