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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 CH2- (methylene anion)

2009091E

MP2=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.6486741     -39.0217805     0.3731064     0.0000000 39.0217805
cm-1   3549.1     3711.3     -162.2      
eV -1051.684 0.440 -1051.244 -1061.837 0.460 -1061.377 10.153 -0.020 10.133 0.000 1061.837
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).