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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 | -257.1574925 | -257.8535581 | 0.6960656 | 0.0000000 | 257.8535581 | ||||||
cm-1 | 203.5 | 33.4 | 170.1 | ||||||||
eV | -6997.611 | 0.025 | -6997.586 | -7016.552 | 0.004 | -7016.548 | 18.941 | 0.021 | 18.962 | 0.000 | 7016.552 |