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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 | -5144.6441467 | -5145.0290098 | 0.3848631 | 0.0000000 | 5145.0290098 | ||||||
cm-1 | 172.5 | 149.5 | 23.0 | ||||||||
eV | -139992.887 | 0.021 | -139992.865 | -140003.359 | 0.019 | -140003.341 | 10.473 | 0.003 | 10.476 | 0.000 | 140003.359 |