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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 | -94.2206536 | -94.5757073 | 0.3550537 | 0.0000000 | 94.5757073 | ||||||
cm-1 | 7663.2 | 8418.2 | -755.1 | ||||||||
eV | -2563.874 | 0.950 | -2562.924 | -2573.536 | 1.044 | -2572.492 | 9.662 | -0.094 | 9.568 | 0.000 | 2573.536 |