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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 | -243.3126186 | -243.6827850 | 0.3701664 | 0.0000000 | 243.6827850 | ||||||
cm-1 | 2792.6 | 3858.6 | -1066.0 | ||||||||
eV | -6620.873 | 0.346 | -6620.527 | -6630.946 | 0.478 | -6630.467 | 10.073 | -0.132 | 9.941 | 0.000 | 6630.946 |