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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 | -129.9700179 | -130.3457626 | 0.3757447 | 0.0000000 | 130.3457626 | ||||||
cm-1 | 2732.9 | 2777.7 | -44.9 | ||||||||
eV | -3536.664 | 0.339 | -3536.325 | -3546.889 | 0.344 | -3546.544 | 10.225 | -0.006 | 10.219 | 0.000 | 3546.889 |