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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 | -92.6793367 | -93.1586170 | 0.4792803 | 0.0000000 | 93.1586170 | ||||||
| cm-1 | 3812.1 | 3420.9 | 391.2 | ||||||||
| eV | -2521.933 | 0.473 | -2521.460 | -2534.975 | 0.424 | -2534.551 | 13.042 | 0.049 | 13.090 | 0.000 | 2534.975 |