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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 | -896.0809390 | -896.4415940 | 0.3606550 | 0.0000000 | 896.4415940 | ||||||
cm-1 | 4264.1 | 3780.1 | 483.9 | ||||||||
eV | -24383.602 | 0.529 | -24383.074 | -24393.416 | 0.469 | -24392.948 | 9.814 | 0.060 | 9.874 | 0.000 | 24393.416 |