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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 | -324.4326785 | -324.6208438 | 0.1881653 | -324.4285940 | 0.1922498 | ||||||
cm-1 | 52.7 | 77.4 | -24.7 | ||||||||
eV | -8828.262 | 0.007 | -8828.256 | -8833.382 | 0.010 | -8833.373 | 5.120 | -0.003 | 5.117 | -8828.151 | 5.231 |