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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 SiSe (Silicon Monoselenide)

2009091E

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2690.6975685     -2691.0722522     0.3746836     0.0000000 2691.0722522
cm-1   279.0     290.8     -11.7      
eV -73217.604 0.035 -73217.570 -73227.800 0.036 -73227.764 10.196 -0.001 10.194 0.000 73227.800
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).