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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 C2H6 (Ethane)

2009091E

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -79.4162770     -79.8352016     0.4189246     0.0000000 79.8352016
cm-1   13489.3     15880.0     -2390.7      
eV -2161.027 1.672 -2159.354 -2172.426 1.969 -2170.457 11.400 -0.296 11.103 0.000 2172.426
Hartrees -79.4162770     -79.8307142     0.4144372     0.0000000 79.8307142
cm-1   13489.3     15647.0     -2157.7      
eV -2161.027 1.672 -2159.354 -2172.304 1.940 -2170.364 11.277 -0.268 11.010 0.000 2172.304
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).