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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 | -289.3172459 | -289.6065460 | 0.2893001 | 0.0000000 | 289.6065460 | ||||||
cm-1 | 1040.1 | 982.7 | 57.4 | ||||||||
eV | -7872.723 | 0.129 | -7872.594 | -7880.595 | 0.122 | -7880.473 | 7.872 | 0.007 | 7.879 | 0.000 | 7880.595 |