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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 | -324.2199028 | -324.4012544 | 0.1813515 | 0.0000000 | 324.4012544 | ||||||
cm-1 | 53.7 | 76.2 | -22.5 | ||||||||
eV | -8822.472 | 0.007 | -8822.466 | -8827.407 | 0.009 | -8827.398 | 4.935 | -0.003 | 4.932 | 0.000 | 8827.407 |