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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 | -15.3761819 | -15.7719079 | 0.3957260 | -15.3568379 | 0.4150700 | ||||||
cm-1 | 1664.1 | 2661.1 | -996.9 | ||||||||
eV | -418.407 | 0.206 | -418.201 | -429.175 | 0.330 | -428.846 | 10.768 | -0.124 | 10.645 | -417.881 | 11.295 |