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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 | -5145.1253472 | -5145.5131355 | 0.3877883 | 0.0000000 | 5145.5131355 | ||||||
cm-1 | 185.8 | 165.1 | 20.7 | ||||||||
eV | -140005.981 | 0.023 | -140005.958 | -140016.533 | 0.020 | -140016.513 | 10.552 | 0.003 | 10.555 | 0.000 | 140016.533 |