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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 | -94.0192557 | -94.3787638 | 0.3595081 | 0.0000000 | 94.3787638 | ||||||
cm-1 | 7910.4 | 8426.3 | -515.8 | ||||||||
eV | -2558.394 | 0.981 | -2557.413 | -2568.177 | 1.045 | -2567.132 | 9.783 | -0.064 | 9.719 | 0.000 | 2568.177 |