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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 | -25.3544421 | -25.6422202 | 0.2877781 | 0.0000000 | 25.6422202 | ||||||
cm-1 | 3689.0 | 3115.7 | 573.3 | ||||||||
eV | -689.929 | 0.457 | -689.472 | -697.760 | 0.386 | -697.374 | 7.831 | 0.071 | 7.902 | 0.000 | 697.760 |