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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 SiF2+ (Silicon difluoride cation)

2009091E

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -486.2568454     -486.6402014     0.3833560     0.0000000 486.6402014
cm-1   1207.2     1110.4     96.9      
eV -13231.722 0.150 -13231.572 -13242.153 0.138 -13242.016 10.432 0.012 10.444 0.000 13242.153
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).