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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 | -342.1141177 | -342.4772861 | 0.3631683 | 0.0000000 | 342.4772861 | ||||||
cm-1 | 2886.9 | 2836.0 | 50.9 | ||||||||
eV | -9309.399 | 0.358 | -9309.041 | -9319.281 | 0.352 | -9318.929 | 9.882 | 0.006 | 9.889 | 0.000 | 9319.281 |