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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 (methylene anion)

2009091E

PBE1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.4983400     -38.8839762     0.3856363     0.0000000 38.8839762
cm-1   3416.4     3662.2     -245.7      
eV -1047.593 0.424 -1047.170 -1058.087 0.454 -1057.633 10.494 -0.030 10.463 0.000 1058.087
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).