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 CHCl2 (dichloromethyl radical)

2009091408

MP3=FULL/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.0716768     -953.3696352     0.2979584     0.0000000 953.3696352
cm-1   3949.1     3497.0     452.0      
eV -25934.399 0.490 -25933.910 -25942.507 0.434 -25942.074 8.108 0.056 8.164 0.000 25942.507
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).