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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 | -55.4150966 | -55.8271679 | 0.4120713 | 0.0000000 | 55.8271679 | ||||||
cm-1 | 3584.2 | 4022.9 | -438.7 | ||||||||
eV | -1507.921 | 0.444 | -1507.477 | -1519.134 | 0.499 | -1518.636 | 11.213 | -0.054 | 11.159 | 0.000 | 1519.134 |