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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 (Carbon disulfide anion)

2009091E

MP2=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -828.6211852     -828.9970727     0.3758875     0.0000000 828.9970727
cm-1   1150.4     1357.1     -206.7      
eV -22547.929 0.143 -22547.787 -22558.158 0.168 -22557.989 10.228 -0.026 10.203 0.000 22558.158
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).