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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 | -76.8984352 | -77.3087391 | 0.4103039 | 0.0000000 | 77.3087391 | ||||||
| cm-1 | 5501.2 | 5738.0 | -236.8 | ||||||||
| eV | -2092.513 | 0.682 | -2091.831 | -2103.678 | 0.711 | -2102.966 | 11.165 | -0.029 | 11.136 | 0.000 | 2103.678 |