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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 | -342.8032954 | -343.1605854 | 0.3572901 | 0.0000000 | 343.1605854 | ||||||
| cm-1 | 4947.1 | 5039.6 | -92.5 | ||||||||
| eV | -9328.152 | 0.613 | -9327.539 | -9337.874 | 0.625 | -9337.250 | 9.722 | -0.011 | 9.711 | 0.000 | 9337.874 |