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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 | -1398.3770859 | -1398.8044483 | 0.4273624 | 0.0000000 | 1398.8044483 | ||||||
cm-1 | 1286.9 | 1537.3 | -250.3 | ||||||||
eV | -38051.776 | 0.160 | -38051.616 | -38063.405 | 0.191 | -38063.214 | 11.629 | -0.031 | 11.598 | 0.000 | 38063.405 |