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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 | -75.1843411 | -75.6590869 | 0.4747458 | 0.0000000 | 75.6590869 | ||||||
| cm-1 | 1511.2 | 1803.0 | -291.8 | ||||||||
| eV | -2045.870 | 0.187 | -2045.683 | -2058.788 | 0.224 | -2058.565 | 12.918 | -0.036 | 12.882 | 0.000 | 2058.788 |