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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 | -2858.4634760 | -2858.7262787 | 0.2628027 | 0.0000000 | 2858.7262787 | ||||||
| cm-1 | 202.9 | 172.2 | 30.7 | ||||||||
| eV | -77782.747 | 0.025 | -77782.722 | -77789.898 | 0.021 | -77789.877 | 7.151 | 0.004 | 7.155 | 0.000 | 77789.898 |