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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for SeF6 (Sulfur diatomic)

2009091E

B3LYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -795.9374911     -796.3127033     0.3752122     0.0000000 796.3127033
cm-1   326.9     288.7     38.2      
eV -21658.561 0.041 -21658.520 -21668.771 0.036 -21668.735 10.210 0.005 10.215 0.000 21668.771
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).