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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 | -498.5824925 | -498.8970699 | 0.3145774 | -498.5757042 | 0.3213657 | ||||||
| cm-1 | 5412.7 | 4822.2 | 590.5 | ||||||||
| eV | -13567.120 | 0.671 | -13566.449 | -13575.680 | 0.598 | -13575.082 | 8.560 | 0.073 | 8.633 | -13566.935 | 8.745 |