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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 | -38.6813123 | -39.0539773 | 0.3726650 | 0.0000000 | 39.0539773 | ||||||
| cm-1 | 3499.9 | 3677.7 | -177.7 | ||||||||
| eV | -1052.572 | 0.434 | -1052.138 | -1062.713 | 0.456 | -1062.257 | 10.141 | -0.022 | 10.119 | 0.000 | 1062.713 |