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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 | -548.1514471 | -548.5880809 | 0.4366338 | 0.0000000 | 548.5880809 | ||||||
| cm-1 | 1220.9 | 1345.0 | -124.1 | ||||||||
| eV | -14915.959 | 0.151 | -14915.808 | -14927.841 | 0.167 | -14927.674 | 11.881 | -0.015 | 11.866 | 0.000 | 14927.841 |