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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 | -2077.3342384 | -2077.6209125 | 0.2866741 | 0.0000000 | 2077.6209125 | ||||||
| cm-1 | 965.0 | 909.1 | 55.9 | ||||||||
| eV | -56527.139 | 0.120 | -56527.020 | -56534.940 | 0.113 | -56534.827 | 7.801 | 0.007 | 7.808 | 0.000 | 56534.940 |