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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 | -472.7321425 | -473.1184575 | 0.3863151 | 0.0000000 | 473.1184575 | ||||||
cm-1 | 659.5 | 556.6 | 102.9 | ||||||||
eV | -12863.696 | 0.082 | -12863.614 | -12874.208 | 0.069 | -12874.139 | 10.512 | 0.013 | 10.525 | 0.000 | 12874.208 |