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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 | -739.1581148 | -739.4582726 | 0.3001578 | 0.0000000 | 739.4582726 | ||||||
cm-1 | 423.5 | 359.3 | 64.2 | ||||||||
eV | -20113.515 | 0.053 | -20113.463 | -20121.683 | 0.045 | -20121.638 | 8.168 | 0.008 | 8.176 | 0.000 | 20121.683 |