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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 | -2688.6498901 | -2689.0213089 | 0.3714188 | 0.0000000 | 2689.0213089 | ||||||
| cm-1 | 333.3 | 304.0 | 29.3 | ||||||||
| eV | -73161.884 | 0.041 | -73161.843 | -73171.991 | 0.038 | -73171.953 | 10.107 | 0.004 | 10.110 | 0.000 | 73171.991 |