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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 | -93.9978852 | -94.3558496 | 0.3579644 | 0.0000000 | 94.3558496 | ||||||
cm-1 | 8330.0 | 8988.6 | -658.6 | ||||||||
eV | -2557.813 | 1.033 | -2556.780 | -2567.553 | 1.114 | -2566.439 | 9.741 | -0.082 | 9.659 | 0.000 | 2567.553 |