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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 | -2437.4936119 | -2437.8852229 | 0.3916110 | 0.0000000 | 2437.8852229 | ||||||
cm-1 | 641.3 | 487.2 | 154.1 | ||||||||
eV | -66327.574 | 0.080 | -66327.495 | -66338.231 | 0.060 | -66338.170 | 10.656 | 0.019 | 10.675 | 0.000 | 66338.231 |