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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 | -2547.5876300 | -2548.0185041 | 0.4308741 | 0.0000000 | 2548.0185041 | ||||||
cm-1 | 1513.3 | 1119.4 | 393.9 | ||||||||
eV | -69323.385 | 0.188 | -69323.197 | -69335.110 | 0.139 | -69334.971 | 11.725 | 0.049 | 11.774 | 0.000 | 69335.110 |