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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 | -75.1150173 | -75.5760945 | 0.4610772 | 0.0000000 | 75.5760945 | ||||||
| cm-1 | 1557.2 | 1880.3 | -323.1 | ||||||||
| eV | -2043.984 | 0.193 | -2043.791 | -2056.530 | 0.233 | -2056.297 | 12.547 | -0.040 | 12.506 | 0.000 | 2056.530 |