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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 | -958.7235683 | -959.0398487 | 0.3162804 | 0.0000000 | 959.0398487 | ||||||
cm-1 | 3685.4 | 3284.4 | 401.0 | ||||||||
eV | -26088.195 | 0.457 | -26087.738 | -26096.801 | 0.407 | -26096.394 | 8.606 | 0.050 | 8.656 | 0.000 | 26096.801 |