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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 CF4 (Methyl alcohol)

2009091E

mPW1PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -114.6687189     -115.0429089     0.3741899     0.0000000 115.0429089
cm-1   9897.1     10700.6     -803.5      
eV -3120.295 1.227 -3119.067 -3130.477 1.327 -3129.150 10.182 -0.100 10.083 0.000 3130.477
A scaling factor of 0.9496 was used for the vibrational zero-point energy (VZPE).