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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 | -834.1783696 | -834.5504659 | 0.3720963 | 0.0000000 | 834.5504659 | ||||||
| cm-1 | 1251.3 | 1456.1 | -204.8 | ||||||||
| eV | -22699.148 | 0.155 | -22698.993 | -22709.273 | 0.181 | -22709.093 | 10.125 | -0.025 | 10.100 | 0.000 | 22709.273 |