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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

CCD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.6674561     -39.0392571     0.3718010     0.0000000 39.0392571
cm-1   3512.2     3682.1     -169.9      
eV -1052.195 0.435 -1051.760 -1062.312 0.457 -1061.856 10.117 -0.021 10.096 0.000 1062.312
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).