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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 | -111.3218955 | -111.6139837 | 0.2920882 | 0.0000000 | 111.6139837 | ||||||
cm-1 | 11146.6 | 11287.2 | -140.6 | ||||||||
eV | -3029.223 | 1.382 | -3027.841 | -3037.171 | 1.399 | -3035.772 | 7.948 | -0.017 | 7.931 | 0.000 | 3037.171 |