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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 | -94.2606844 | -94.6192844 | 0.3586000 | 0.0000000 | 94.6192844 | ||||||
cm-1 | 7696.4 | 8449.0 | -752.6 | ||||||||
eV | -2564.964 | 0.954 | -2564.009 | -2574.722 | 1.048 | -2573.674 | 9.758 | -0.093 | 9.665 | 0.000 | 2574.722 |