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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 | -94.0624000 | -94.4225835 | 0.3601836 | 0.0000000 | 94.4225835 | ||||||
cm-1 | 8333.6 | 9001.6 | -668.0 | ||||||||
eV | -2559.568 | 1.033 | -2558.535 | -2569.369 | 1.116 | -2568.253 | 9.801 | -0.083 | 9.718 | 0.000 | 2569.369 |