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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 | -138.5484414 | -138.8757241 | 0.3272827 | 0.0000000 | 138.8757241 | ||||||
cm-1 | 6077.7 | 5569.3 | 508.4 | ||||||||
eV | -3770.095 | 0.754 | -3769.341 | -3779.001 | 0.691 | -3778.310 | 8.906 | 0.063 | 8.969 | 0.000 | 3779.001 |