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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 | -548.0373234 | -548.4882484 | 0.4509250 | 0.0000000 | 548.4882484 | ||||||
| cm-1 | 1300.6 | 1439.5 | -138.9 | ||||||||
| eV | -14912.854 | 0.161 | -14912.693 | -14925.124 | 0.178 | -14924.946 | 12.270 | -0.017 | 12.253 | 0.000 | 14925.124 |