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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 | -129.5797823 | -129.9419753 | 0.3621930 | 0.0000000 | 129.9419753 | ||||||
cm-1 | 3080.4 | 2898.5 | 181.9 | ||||||||
eV | -3526.045 | 0.382 | -3525.663 | -3535.901 | 0.359 | -3535.542 | 9.856 | 0.023 | 9.878 | 0.000 | 3535.901 |