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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 | -528.0853204 | -534.5543865 | 6.4690661 | 0.0000000 | 534.5543865 | ||||||
cm-1 | 419.3 | 388.4 | 30.8 | ||||||||
eV | -14369.932 | 0.052 | -14369.880 | -14545.965 | 0.048 | -14545.916 | 176.032 | 0.004 | 176.036 | 0.000 | 14545.965 |