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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 | -14.7159829 | -14.9031838 | 0.1872008 | 0.0000000 | 14.9031838 | ||||||
cm-1 | 123.8 | 164.6 | -40.8 | ||||||||
eV | -400.442 | 0.015 | -400.427 | -405.536 | 0.020 | -405.516 | 5.094 | -0.005 | 5.089 | 0.000 | 405.536 |