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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 | -130.0244911 | -130.3859784 | 0.3614873 | 0.0000000 | 130.3859784 | ||||||
cm-1 | 2868.9 | 2910.4 | -41.5 | ||||||||
eV | -3538.146 | 0.356 | -3537.791 | -3547.983 | 0.361 | -3547.622 | 9.837 | -0.005 | 9.831 | 0.000 | 3547.983 |