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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 | -153.2736626 | -153.6563679 | 0.3827053 | 0.0000000 | 153.6563679 | ||||||
| cm-1 | 12277.0 | 12831.5 | -554.5 | ||||||||
| eV | -4170.788 | 1.522 | -4169.266 | -4181.202 | 1.591 | -4179.612 | 10.414 | -0.069 | 10.345 | 0.000 | 4181.202 |