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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 | -74.8280094 | -75.2772724 | 0.4492631 | 0.0000000 | 75.2772724 | ||||||
| cm-1 | 1287.7 | 1577.7 | -290.0 | ||||||||
| eV | -2036.174 | 0.160 | -2036.014 | -2048.399 | 0.196 | -2048.203 | 12.225 | -0.036 | 12.189 | 0.000 | 2048.399 |