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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 | -54.7104071 | -55.0445886 | 0.3341815 | 0.0000000 | 55.0445886 | ||||||
cm-1 | 3838.2 | 4396.2 | -557.9 | ||||||||
eV | -1488.746 | 0.476 | -1488.270 | -1497.839 | 0.545 | -1497.294 | 9.094 | -0.069 | 9.024 | 0.000 | 1497.839 |