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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 | -324.1403248 | -324.3203344 | 0.1800096 | 0.0000000 | 324.3203344 | ||||||
cm-1 | 55.1 | 76.7 | -21.6 | ||||||||
eV | -8820.307 | 0.007 | -8820.300 | -8825.205 | 0.010 | -8825.196 | 4.898 | -0.003 | 4.896 | 0.000 | 8825.205 |