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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -3031.9617193 | -3032.3655840 | 0.4038647 | 0.0000000 | 3032.3655840 | ||||||
cm-1 | 298.5 | 220.9 | 77.6 | ||||||||
eV | -82503.874 | 0.037 | -82503.837 | -82514.864 | 0.027 | -82514.837 | 10.990 | 0.010 | 10.999 | 0.000 | 82514.864 |