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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 | -958.2851407 | -958.5807559 | 0.2956152 | 0.0000000 | 958.5807559 | ||||||
cm-1 | 3715.6 | 3335.2 | 380.4 | ||||||||
eV | -26076.265 | 0.461 | -26075.804 | -26084.309 | 0.414 | -26083.895 | 8.044 | 0.047 | 8.091 | 0.000 | 26084.309 |