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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 | -94.0355584 | -94.3987673 | 0.3632089 | 0.0000000 | 94.3987673 | ||||||
cm-1 | 7968.8 | 8671.4 | -702.6 | ||||||||
eV | -2558.838 | 0.988 | -2557.850 | -2568.721 | 1.075 | -2567.646 | 9.883 | -0.087 | 9.796 | 0.000 | 2568.721 |