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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 | -326.4276425 | -326.8031581 | 0.3755157 | 0.0000000 | 326.8031581 | ||||||
| cm-1 | 1104.1 | 433.2 | 670.8 | ||||||||
| eV | -8882.548 | 0.137 | -8882.411 | -8892.766 | 0.054 | -8892.712 | 10.218 | 0.083 | 10.301 | 0.000 | 8892.766 |