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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 CH4 (Methane)

2009091E

TPSSh/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 -40.0631580     -40.5261652     0.4630072     0.0000000 40.5261652
cm-1   7741.6     9514.5     -1772.9      
eV -1090.174 0.960 -1089.214 -1102.773 1.180 -1101.593 12.599 -0.220 12.379 0.000 1102.773
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).