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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 | -98.4731365 | -98.9611075 | 0.4879709 | 0.0000000 | 98.9611075 | ||||||
cm-1 | 929.7 | 882.2 | 47.6 | ||||||||
eV | -2679.590 | 0.115 | -2679.475 | -2692.869 | 0.109 | -2692.759 | 13.278 | 0.006 | 13.284 | 0.000 | 2692.869 |