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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 | -129.7877194 | -130.1544670 | 0.3667475 | 0.0000000 | 130.1544670 | ||||||
cm-1 | 2861.4 | 2947.6 | -86.3 | ||||||||
eV | -3531.703 | 0.355 | -3531.349 | -3541.683 | 0.365 | -3541.318 | 9.980 | -0.011 | 9.969 | 0.000 | 3541.683 |