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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 | -290.0255350 | -290.3428162 | 0.3172812 | 0.0000000 | 290.3428162 | ||||||
cm-1 | 4583.0 | 4414.4 | 168.5 | ||||||||
eV | -7891.996 | 0.568 | -7891.428 | -7900.630 | 0.547 | -7900.083 | 8.634 | 0.021 | 8.655 | 0.000 | 7900.630 |