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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 | -93.9958450 | -94.3697213 | 0.3738763 | 0.0000000 | 94.3697213 | ||||||
cm-1 | 8246.8 | 8784.6 | -537.8 | ||||||||
eV | -2557.757 | 1.022 | -2556.735 | -2567.931 | 1.089 | -2566.842 | 10.174 | -0.067 | 10.107 | 0.000 | 2567.931 |