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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 | -435.1927867 | -435.6302944 | 0.4375077 | 0.0000000 | 435.6302944 | ||||||
| cm-1 | 711.7 | 611.0 | 100.8 | ||||||||
| eV | -11842.198 | 0.088 | -11842.110 | -11854.103 | 0.076 | -11854.027 | 11.905 | 0.012 | 11.918 | 0.000 | 11854.103 |