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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 | -94.3073636 | -94.6721246 | 0.3647610 | 0.0000000 | 94.6721246 | ||||||
cm-1 | 7885.2 | 8728.0 | -842.8 | ||||||||
eV | -2566.234 | 0.978 | -2565.256 | -2576.160 | 1.082 | -2575.077 | 9.926 | -0.104 | 9.821 | 0.000 | 2576.160 |