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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 | -957.8331171 | -958.1332194 | 0.3001023 | 0.0000000 | 958.1332194 | ||||||
cm-1 | 3870.6 | 3491.5 | 379.1 | ||||||||
eV | -26063.965 | 0.480 | -26063.485 | -26072.131 | 0.433 | -26071.698 | 8.166 | 0.047 | 8.213 | 0.000 | 26072.131 |