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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 | -324.1390393 | -324.3184282 | 0.1793888 | 0.0000000 | 324.3184282 | ||||||
cm-1 | 58.2 | 79.0 | -20.8 | ||||||||
eV | -8820.272 | 0.007 | -8820.265 | -8825.153 | 0.010 | -8825.143 | 4.881 | -0.003 | 4.879 | 0.000 | 8825.153 |