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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 | -76.6838826 | -77.0761001 | 0.3922175 | 0.0000000 | 77.0761001 | ||||||
| cm-1 | 5357.5 | 5437.1 | -79.6 | ||||||||
| eV | -2086.675 | 0.664 | -2086.010 | -2097.347 | 0.674 | -2096.673 | 10.673 | -0.010 | 10.663 | 0.000 | 2097.347 |