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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 | -499.0045669 | -499.4086184 | 0.4040515 | 0.0000000 | 499.4086184 | ||||||
| cm-1 | 7469.7 | 8061.8 | -592.1 | ||||||||
| eV | -13578.605 | 0.926 | -13577.679 | -13589.600 | 1.000 | -13588.600 | 10.995 | -0.073 | 10.921 | 0.000 | 13589.600 |