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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 | -149.2475722 | -149.6920262 | 0.4444540 | 0.0000000 | 149.6920262 | ||||||
| cm-1 | 1132.3 | 894.8 | 237.6 | ||||||||
| eV | -4061.233 | 0.140 | -4061.093 | -4073.327 | 0.111 | -4073.216 | 12.094 | 0.029 | 12.124 | 0.000 | 4073.327 |