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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/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.6621909     -39.0362997     0.3741088     0.0000000 39.0362997
cm-1   3544.3     3717.6     -173.3      
eV -1052.052 0.439 -1051.612 -1062.232 0.461 -1061.771 10.180 -0.021 10.159 0.000 1062.232
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).