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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 | -93.3246875 | -93.5326077 | 0.2079202 | 0.0000000 | 93.5326077 | ||||||
cm-1 | 5739.3 | 5901.9 | -162.5 | ||||||||
eV | -2539.494 | 0.712 | -2538.782 | -2545.152 | 0.732 | -2544.420 | 5.658 | -0.020 | 5.638 | 0.000 | 2545.152 |