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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 | -24.2670238 | -24.5952128 | 0.3281890 | 0.0000000 | 24.5952128 | ||||||
cm-1 | 311.8 | 270.6 | 41.3 | ||||||||
eV | -660.339 | 0.039 | -660.301 | -669.270 | 0.034 | -669.236 | 8.930 | 0.005 | 8.936 | 0.000 | 669.270 |