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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 | -471.2848656 | -471.4827983 | 0.1979327 | 0.0000000 | 471.4827983 | ||||||
| cm-1 | 15988.3 | 16375.0 | -386.7 | ||||||||
| eV | -12824.313 | 1.982 | -12822.331 | -12829.699 | 2.030 | -12827.669 | 5.386 | -0.048 | 5.338 | 0.000 | 12829.699 |