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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 | -436.0734724 | -436.4168122 | 0.3433399 | 0.0000000 | 436.4168122 | ||||||
| cm-1 | 9647.4 | 9905.5 | -258.1 | ||||||||
| eV | -11866.163 | 1.196 | -11864.967 | -11875.505 | 1.228 | -11874.277 | 9.343 | -0.032 | 9.311 | 0.000 | 11875.505 |