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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 | -94.2967724 | -94.6581869 | 0.3614145 | 0.0000000 | 94.6581869 | ||||||
cm-1 | 7629.9 | 8444.0 | -814.1 | ||||||||
eV | -2565.946 | 0.946 | -2565.000 | -2575.780 | 1.047 | -2574.733 | 9.835 | -0.101 | 9.734 | 0.000 | 2575.780 |