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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 C2H4 (Ethylene)

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 -78.2219762     -78.5912658     0.3692897     0.0000000 78.5912658
cm-1   10119.5     10803.1     -683.6      
eV -2128.528 1.255 -2127.274 -2138.577 1.339 -2137.238 10.049 -0.085 9.964 0.000 2138.577
Hartrees -78.2227689     -78.5912658     0.3684969     0.0000000 78.5912658
cm-1   10390.5     10803.1     -412.6      
eV -2128.550 1.288 -2127.262 -2138.577 1.339 -2137.238 10.027 -0.051 9.976 0.000 2138.577
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).