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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 | -531.5889607 | -531.9777363 | 0.3887756 | 0.0000000 | 531.9777363 | ||||||
cm-1 | 530.7 | 426.7 | 104.0 | ||||||||
eV | -14465.271 | 0.066 | -14465.205 | -14475.850 | 0.053 | -14475.797 | 10.579 | 0.013 | 10.592 | 0.000 | 14475.850 |