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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 | -94.2576033 | -94.6178507 | 0.3602474 | 0.0000000 | 94.6178507 | ||||||
cm-1 | 7940.1 | 8798.9 | -858.8 | ||||||||
eV | -2564.880 | 0.984 | -2563.895 | -2574.683 | 1.091 | -2573.592 | 9.803 | -0.106 | 9.696 | 0.000 | 2574.683 |