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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 | -75.6974807 | -76.1365912 | 0.4391105 | 0.0000000 | 76.1365912 | ||||||
cm-1 | 3932.9 | 4423.5 | -490.6 | ||||||||
eV | -2059.833 | 0.488 | -2059.346 | -2071.782 | 0.548 | -2071.234 | 11.949 | -0.061 | 11.888 | 0.000 | 2071.782 |