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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 | -129.9365361 | -130.3097501 | 0.3732140 | 0.0000000 | 130.3097501 | ||||||
cm-1 | 2918.0 | 2941.9 | -24.0 | ||||||||
eV | -3535.753 | 0.362 | -3535.391 | -3545.909 | 0.365 | -3545.544 | 10.156 | -0.003 | 10.153 | 0.000 | 3545.909 |