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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 | -75.1903517 | -75.6239347 | 0.4335830 | 0.0000000 | 75.6239347 | ||||||
cm-1 | 626.7 | 875.5 | -248.8 | ||||||||
eV | -2046.034 | 0.078 | -2045.956 | -2057.832 | 0.109 | -2057.723 | 11.798 | -0.031 | 11.768 | 0.000 | 2057.832 |