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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 | -169.4867708 | -169.6716406 | 0.1848699 | 0.0000000 | 169.6716406 | ||||||
| cm-1 | 85.6 | 119.7 | -34.0 | ||||||||
| eV | -4611.970 | 0.011 | -4611.959 | -4617.000 | 0.015 | -4616.985 | 5.031 | -0.004 | 5.026 | 0.000 | 4617.000 |