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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 | -499.0077171 | -499.4101558 | 0.4024387 | 0.0000000 | 499.4101558 | ||||||
| cm-1 | 7313.8 | 7963.0 | -649.2 | ||||||||
| eV | -13578.691 | 0.907 | -13577.784 | -13589.641 | 0.987 | -13588.654 | 10.951 | -0.080 | 10.870 | 0.000 | 13589.641 |