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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 | -1.8205884 | -2.2431985 | 0.4226101 | 0.0000000 | 2.2431985 | ||||||
cm-1 | 1770.2 | 2723.6 | -953.5 | ||||||||
eV | -49.541 | 0.219 | -49.321 | -61.041 | 0.338 | -60.703 | 11.500 | -0.118 | 11.382 | 0.000 | 61.041 |