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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 | -290.9340937 | -291.2322295 | 0.2981358 | 0.0000000 | 291.2322295 | ||||||
cm-1 | 4731.3 | 4516.3 | 215.0 | ||||||||
eV | -7916.719 | 0.587 | -7916.133 | -7924.832 | 0.560 | -7924.272 | 8.113 | 0.027 | 8.139 | 0.000 | 7924.832 |