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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 | -5139.6077120 | -5139.9890420 | 0.3813300 | 0.0000000 | 5139.9890420 | ||||||
cm-1 | 178.5 | 156.9 | 21.6 | ||||||||
eV | -139855.838 | 0.022 | -139855.816 | -139866.215 | 0.019 | -139866.195 | 10.377 | 0.003 | 10.379 | 0.000 | 139866.215 |