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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 | -94.0268154 | -94.3968719 | 0.3700565 | 0.0000000 | 94.3968719 | ||||||
cm-1 | 7976.1 | 8474.0 | -497.9 | ||||||||
eV | -2558.600 | 0.989 | -2557.611 | -2568.670 | 1.051 | -2567.619 | 10.070 | -0.062 | 10.008 | 0.000 | 2568.670 |