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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 | -243.3827507 | -243.7722015 | 0.3894508 | 0.0000000 | 243.7722015 | ||||||
cm-1 | 2905.4 | 3924.1 | -1018.7 | ||||||||
eV | -6622.781 | 0.360 | -6622.421 | -6633.379 | 0.487 | -6632.892 | 10.597 | -0.126 | 10.471 | 0.000 | 6633.379 |