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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 | -138.5268052 | -138.8506132 | 0.3238080 | 0.0000000 | 138.8506132 | ||||||
cm-1 | 6147.4 | 5644.7 | 502.6 | ||||||||
eV | -3769.506 | 0.762 | -3768.744 | -3778.317 | 0.700 | -3777.617 | 8.811 | 0.062 | 8.874 | 0.000 | 3778.317 |