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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 | -5145.5588164 | -5145.9467456 | 0.3879292 | 0.0000000 | 5145.9467456 | ||||||
cm-1 | 180.7 | 164.2 | 16.5 | ||||||||
eV | -140017.776 | 0.022 | -140017.754 | -140028.332 | 0.020 | -140028.312 | 10.556 | 0.002 | 10.558 | 0.000 | 140028.332 |