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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 | -534.9267800 | -535.3252192 | 0.3984391 | 0.0000000 | 535.3252192 | ||||||
cm-1 | 542.8 | 429.7 | 113.1 | ||||||||
eV | -14556.098 | 0.067 | -14556.031 | -14566.940 | 0.053 | -14566.887 | 10.842 | 0.014 | 10.856 | 0.000 | 14566.940 |