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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 | -93.7517893 | -94.0649199 | 0.3131306 | 0.0000000 | 94.0649199 | ||||||
cm-1 | 7784.4 | 8544.4 | -760.0 | ||||||||
eV | -2551.116 | 0.965 | -2550.151 | -2559.637 | 1.059 | -2558.577 | 8.521 | -0.094 | 8.426 | 0.000 | 2559.637 |