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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 | -48.9910455 | -49.3369042 | 0.3458588 | 0.0000000 | 49.3369042 | ||||||
| cm-1 | 196.3 | 501.2 | -304.9 | ||||||||
| eV | -1333.114 | 0.024 | -1333.090 | -1342.525 | 0.062 | -1342.463 | 9.411 | -0.038 | 9.373 | 0.000 | 1342.525 |