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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 | -94.0389425 | -94.4048026 | 0.3658601 | 0.0000000 | 94.4048026 | ||||||
cm-1 | 7792.1 | 8376.7 | -584.6 | ||||||||
eV | -2558.930 | 0.966 | -2557.964 | -2568.885 | 1.039 | -2567.847 | 9.956 | -0.072 | 9.883 | 0.000 | 2568.885 |