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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 | -237.4314274 | -237.7511798 | 0.3197524 | 0.0000000 | 237.7511798 | ||||||
| cm-1 | 4464.1 | 4055.4 | 408.7 | ||||||||
| eV | -6460.838 | 0.553 | -6460.284 | -6469.539 | 0.503 | -6469.036 | 8.701 | 0.051 | 8.752 | 0.000 | 6469.539 |