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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 | -75.4194704 | -75.8349290 | 0.4154586 | 0.0000000 | 75.8349290 | ||||||
cm-1 | 645.4 | 882.0 | -236.6 | ||||||||
eV | -2052.268 | 0.080 | -2052.188 | -2063.573 | 0.109 | -2063.464 | 11.305 | -0.029 | 11.276 | 0.000 | 2063.573 |