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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 | -321.5669218 | -321.7364807 | 0.1695589 | 0.0000000 | 321.7364807 | ||||||
cm-1 | 58.9 | 58.8 | 0.2 | ||||||||
eV | -8750.281 | 0.007 | -8750.274 | -8754.895 | 0.007 | -8754.888 | 4.614 | 0.000 | 4.614 | 0.000 | 8754.895 |