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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 | -298.9918546 | -299.2711988 | 0.2793442 | 0.0000000 | 299.2711988 | ||||||
cm-1 | 397.1 | 352.1 | 45.0 | ||||||||
eV | -8135.982 | 0.049 | -8135.933 | -8143.583 | 0.044 | -8143.540 | 7.601 | 0.006 | 7.607 | 0.000 | 8143.583 |