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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 | -958.6100273 | -958.9164375 | 0.3064102 | 0.0000000 | 958.9164375 | ||||||
cm-1 | 3723.1 | 3328.1 | 395.0 | ||||||||
eV | -26085.105 | 0.462 | -26084.644 | -26093.443 | 0.413 | -26093.031 | 8.338 | 0.049 | 8.387 | 0.000 | 26093.443 |