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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 | -94.2676020 | -94.6305572 | 0.3629552 | 0.0000000 | 94.6305572 | ||||||
cm-1 | 7638.7 | 8436.5 | -797.8 | ||||||||
eV | -2565.152 | 0.947 | -2564.205 | -2575.028 | 1.046 | -2573.982 | 9.877 | -0.099 | 9.778 | 0.000 | 2575.028 |