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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 | -249.6238609 | -250.0624794 | 0.4386185 | 0.0000000 | 250.0624794 | ||||||
| cm-1 | 1448.4 | 1254.6 | 193.8 | ||||||||
| eV | -6792.611 | 0.180 | -6792.431 | -6804.546 | 0.156 | -6804.391 | 11.935 | 0.024 | 11.959 | 0.000 | 6804.546 |