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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 | -93.9991163 | -94.3532617 | 0.3541454 | 0.0000000 | 94.3532617 | ||||||
cm-1 | 7941.7 | 8454.2 | -512.5 | ||||||||
eV | -2557.846 | 0.985 | -2556.861 | -2567.483 | 1.048 | -2566.435 | 9.637 | -0.064 | 9.573 | 0.000 | 2567.483 |