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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 SiP- (Silicon monophosphide anion)

2009091E

MP2/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -629.3017217     -629.5910892     0.2893676     0.0000000 629.5910892
cm-1   221.8     195.1     26.6      
eV -17124.171 0.027 -17124.143 -17132.045 0.024 -17132.021 7.874 0.003 7.877 0.000 17132.045
A scaling factor of 0.9568 was used for the vibrational zero-point energy (VZPE).