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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 | -2862.8598886 | -2863.1245378 | 0.2646492 | 0.0000000 | 2863.1245378 | ||||||
cm-1 | 249.7 | 194.3 | 55.3 | ||||||||
eV | -77902.379 | 0.031 | -77902.348 | -77909.581 | 0.024 | -77909.557 | 7.201 | 0.007 | 7.208 | 0.000 | 77909.581 |