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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 | -342.1064994 | -342.4742155 | 0.3677162 | 0.0000000 | 342.4742155 | ||||||
cm-1 | 2834.2 | 2811.9 | 22.3 | ||||||||
eV | -9309.191 | 0.351 | -9308.840 | -9319.197 | 0.349 | -9318.849 | 10.006 | 0.003 | 10.009 | 0.000 | 9319.197 |