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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 | -130.1011308 | -130.4747556 | 0.3736248 | 0.0000000 | 130.4747556 | ||||||
cm-1 | 3029.5 | 3171.1 | -141.6 | ||||||||
eV | -3540.232 | 0.376 | -3539.856 | -3550.399 | 0.393 | -3550.005 | 10.167 | -0.018 | 10.149 | 0.000 | 3550.399 |