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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 | -339.4837401 | -339.5595152 | 0.0757751 | 0.0000000 | 339.5595152 | ||||||
| cm-1 | 8611.4 | 7272.5 | 1338.9 | ||||||||
| eV | -9237.822 | 1.068 | -9236.755 | -9239.884 | 0.902 | -9238.983 | 2.062 | 0.166 | 2.228 | 0.000 | 9239.884 |