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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 | -76.9168903 | -77.3278910 | 0.4110007 | 0.0000000 | 77.3278910 | ||||||
| cm-1 | 5512.7 | 5735.0 | -222.2 | ||||||||
| eV | -2093.015 | 0.683 | -2092.332 | -2104.199 | 0.711 | -2103.488 | 11.184 | -0.028 | 11.156 | 0.000 | 2104.199 |