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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 | -38.0609002 | -38.4621770 | 0.4012768 | 0.0000000 | 38.4621770 | ||||||
| cm-1 | 1353.5 | 1356.7 | -3.2 | ||||||||
| eV | -1035.690 | 0.168 | -1035.522 | -1046.609 | 0.168 | -1046.441 | 10.919 | -0.000 | 10.919 | 0.000 | 1046.609 |