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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 | -596.5042668 | -596.6890525 | 0.1847857 | 0.0000000 | 596.6890525 | ||||||
| cm-1 | 81.2 | 405.0 | -323.8 | ||||||||
| eV | -16231.707 | 0.010 | -16231.697 | -16236.735 | 0.050 | -16236.685 | 5.028 | -0.040 | 4.988 | 0.000 | 16236.735 |