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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 | -5144.6699362 | -5145.0570887 | 0.3871526 | 0.0000000 | 5145.0570887 | ||||||
cm-1 | 166.9 | 153.2 | 13.6 | ||||||||
eV | -139993.588 | 0.021 | -139993.568 | -140004.123 | 0.019 | -140004.104 | 10.535 | 0.002 | 10.537 | 0.000 | 140004.123 |