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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 | -129.8047584 | -130.1722715 | 0.3675132 | 0.0000000 | 130.1722715 | ||||||
cm-1 | 3028.4 | 3062.9 | -34.4 | ||||||||
eV | -3532.167 | 0.375 | -3531.792 | -3542.168 | 0.380 | -3541.788 | 10.001 | -0.004 | 9.996 | 0.000 | 3542.168 |