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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 | -2971.5455133 | -2971.8860590 | 0.3405457 | 0.0000000 | 2971.8860590 | ||||||
| cm-1 | 282.6 | 237.7 | 45.0 | ||||||||
| eV | -80859.866 | 0.035 | -80859.831 | -80869.132 | 0.029 | -80869.103 | 9.267 | 0.006 | 9.272 | 0.000 | 80869.132 |