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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 | -138.6335571 | -138.9538995 | 0.3203424 | 0.0000000 | 138.9538995 | ||||||
cm-1 | 5714.8 | 5233.6 | 481.2 | ||||||||
eV | -3772.411 | 0.709 | -3771.702 | -3781.128 | 0.649 | -3780.479 | 8.717 | 0.060 | 8.777 | 0.000 | 3781.128 |