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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 | -2671.4036711 | -2671.8135401 | 0.4098689 | 0.0000000 | 2671.8135401 | ||||||
| cm-1 | 375.6 | 338.0 | 37.6 | ||||||||
| eV | -72692.591 | 0.047 | -72692.544 | -72703.744 | 0.042 | -72703.702 | 11.153 | 0.005 | 11.158 | 0.000 | 72703.744 |