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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 | -113.3503491 | -113.7392484 | 0.3888993 | 0.0000000 | 113.7392484 | ||||||
cm-1 | 5136.7 | 5682.7 | -546.0 | ||||||||
eV | -3084.420 | 0.637 | -3083.783 | -3095.002 | 0.705 | -3094.298 | 10.582 | -0.068 | 10.515 | 0.000 | 3095.002 |