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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

QCISD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.6705105     -39.0461337     0.3756232     0.0000000 39.0461337
cm-1   3515.7     3676.8     -161.1      
eV -1052.278 0.436 -1051.842 -1062.499 0.456 -1062.043 10.221 -0.020 10.201 0.000 1062.499
A scaling factor of 0.9687 was used for the vibrational zero-point energy (VZPE).