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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 | -130.0792944 | -130.4442865 | 0.3649921 | 0.0000000 | 130.4442865 | ||||||
cm-1 | 2895.6 | 2945.5 | -49.9 | ||||||||
eV | -3539.638 | 0.359 | -3539.279 | -3549.570 | 0.365 | -3549.204 | 9.932 | -0.006 | 9.926 | 0.000 | 3549.570 |