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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 | -546.7523788 | -547.7752630 | 1.0228842 | 0.0000000 | 547.7752630 | ||||||
| cm-1 | 1589.8 | 1446.2 | 143.6 | ||||||||
| eV | -14877.889 | 0.197 | -14877.692 | -14905.723 | 0.179 | -14905.544 | 27.834 | 0.018 | 27.852 | 0.000 | 14905.723 |