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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 | -163.6247501 | -164.0361957 | 0.4114456 | 0.0000000 | 164.0361957 | ||||||
| cm-1 | 1611.3 | 2036.6 | -425.3 | ||||||||
| eV | -4452.456 | 0.200 | -4452.256 | -4463.652 | 0.253 | -4463.399 | 11.196 | -0.053 | 11.143 | 0.000 | 4463.652 |