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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 | -499.1865181 | -499.5021102 | 0.3155921 | 0.0000000 | 499.5021102 | ||||||
cm-1 | 5555.9 | 5023.0 | 532.9 | ||||||||
eV | -13583.556 | 0.689 | -13582.867 | -13592.144 | 0.623 | -13591.521 | 8.588 | 0.066 | 8.654 | 0.000 | 13592.144 |