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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 | -257.1521904 | -257.8530813 | 0.7008909 | 0.0000000 | 257.8530813 | ||||||
cm-1 | 226.7 | 40.6 | 186.1 | ||||||||
eV | -6997.467 | 0.028 | -6997.439 | -7016.539 | 0.005 | -7016.534 | 19.072 | 0.023 | 19.095 | 0.000 | 7016.539 |