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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 | -756.5287493 | -756.7544697 | 0.2257204 | 0.0000000 | 756.7544697 | ||||||
| cm-1 | 804.4 | 806.1 | -1.7 | ||||||||
| eV | -20586.194 | 0.100 | -20586.094 | -20592.336 | 0.100 | -20592.236 | 6.142 | -0.000 | 6.142 | 0.000 | 20592.336 |