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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 | -46.3687873 | -46.5651941 | 0.1964068 | 0.0000000 | 46.5651941 | ||||||
| cm-1 | 671.0 | 723.6 | -52.6 | ||||||||
| eV | -1261.759 | 0.083 | -1261.676 | -1267.103 | 0.090 | -1267.014 | 5.345 | -0.007 | 5.338 | 0.000 | 1267.103 |