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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 | -498.7746206 | -499.1490025 | 0.3743819 | -498.7719313 | 0.3770712 | ||||||
| cm-1 | 7445.5 | 7989.0 | -543.5 | ||||||||
| eV | -13572.348 | 0.923 | -13571.425 | -13582.535 | 0.991 | -13581.545 | 10.187 | -0.067 | 10.120 | -13572.274 | 10.261 |