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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 | -16.5681575 | -16.8802805 | 0.3121229 | 0.0000000 | 16.8802805 | ||||||
cm-1 | 7753.7 | 8506.9 | -753.3 | ||||||||
eV | -450.842 | 0.961 | -449.881 | -459.336 | 1.055 | -458.281 | 8.493 | -0.093 | 8.400 | 0.000 | 459.336 |