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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

CCD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.6688039     -39.0403784     0.3715746     0.0000000 39.0403784
cm-1   3530.3     3700.9     -170.7      
eV -1052.232 0.438 -1051.794 -1062.343 0.459 -1061.884 10.111 -0.021 10.090 0.000 1062.343
A scaling factor of 0.9423 was used for the vibrational zero-point energy (VZPE).