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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 | -243.2940772 | -243.6443044 | 0.3502272 | -243.2513470 | 0.3929574 | ||||||
cm-1 | 2900.0 | 3837.3 | -937.3 | ||||||||
eV | -6620.369 | 0.360 | -6620.009 | -6629.899 | 0.476 | -6629.423 | 9.530 | -0.116 | 9.414 | -6619.206 | 10.693 |