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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 | -5148.2119071 | -5148.6024848 | 0.3905777 | 0.0000000 | 5148.6024848 | ||||||
cm-1 | 179.9 | 157.7 | 22.3 | ||||||||
eV | -140089.970 | 0.022 | -140089.948 | -140100.599 | 0.020 | -140100.579 | 10.628 | 0.003 | 10.631 | 0.000 | 140100.599 |