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XVII.C.1.

Calculated Ionization Energy for C2H6 (Ethane)

Experimental Ionization Energy is 11.52 ± 0.04 eV
Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
composite G2 11.037
G3 11.009
G3B3 11.281
G4 11.344
CBS-Q 11.001

Ionization Energies in eV
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 10.289 10.819 10.819 10.777 10.755 10.682 10.696 10.722 10.651 10.613 10.655 10.590 10.614 10.613 10.573 10.609 10.612
density functional LSDA 10.502 11.226 11.226 11.216 11.189 11.146 11.234 11.306 11.253 11.113 11.249 11.116 11.236   11.188 11.238  
SVWN   11.226     11.189 11.146 11.234 11.306 11.253 11.113   11.116 11.236   11.188 11.238  
BLYP 10.110 10.706 10.706 10.683 10.660 10.619 10.732 10.801 10.755 10.594 10.760 10.599 10.747        
B1B95 10.513 11.051 11.051 11.025 10.991 10.991 10.992 11.047 10.985 10.894 10.986 10.877 10.968   10.917 10.968  
B3LYP 10.556 11.129 11.129 11.103 11.074 11.021 11.101 11.166 11.111 10.985 11.114 10.979 11.096 11.103 11.044 11.097 11.102
B3LYPultrafine         11.074                     11.179  
B3PW91 10.584 11.147 11.147 11.109 11.075 11.019 11.074 11.131 11.068 10.976 11.065 10.964 11.045        
mPW1PW91 10.609 11.168 11.168 11.130 11.093 11.032 11.087 11.145 11.075 10.985 11.075 10.978 11.050   11.006 11.051  
M06-2X 10.799 11.373 11.373 11.328 11.293 11.233 11.288 11.360 11.290 11.196 11.290 11.150 11.275   11.188 11.275  
PBEPBE 10.178 10.798 10.798 10.766 10.738 10.688 10.780 10.839 10.784 10.657 10.788 10.662 10.773   10.732 10.776  
PBE1PBE 10.532 11.118 11.118 11.083 11.046 11.046 11.039 11.096 11.024 10.935 11.025 10.927 11.001   10.958 11.001  
HSEh1PBE 10.524 11.109 11.109 11.074 11.038 10.975 11.033 11.089 11.019 10.928 11.021 10.920 10.998   10.953 10.998  
TPSSh             11.003                    
Moller Plesset perturbation MP2 10.483 11.234 11.234 11.252 11.271 11.409 11.459 11.362 11.496 11.433 11.478 11.387 11.589 11.633 11.470 11.612 11.734
MP2=FULL 10.482 11.234 11.234 11.251 11.268 11.410 11.460 11.359 11.492 11.437 11.479 11.389 11.584 11.632 11.470 11.610 11.640
MP3         11.294   11.464                    
MP3=FULL         11.291   11.508                    
MP4   11.352     11.368       11.618       11.691        
Configuration interaction CID   11.228 11.228 11.229 11.223     11.298                  
CISD   11.175 11.175 11.167 11.174     11.241                  
Quadratic configuration interaction QCISD   11.101 11.101 11.077 11.061 11.223 11.265 11.133 11.288 11.228 11.286 11.201 11.370   11.265 11.384  
QCISD(T)         11.167           11.380 11.295 11.465   11.366 11.481  
Coupled Cluster CCD   11.316 11.316 11.323 11.323 11.490 11.531 11.408 11.567 11.509 11.546 11.470 11.638   11.544 11.657  
CCSD         11.088             11.226 11.394        
CCSD(T)         11.197           11.389 11.304 11.472   11.373 11.493  
CCSD(T)=FULL         11.197           11.392 11.307 11.480   11.375 11.501  

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 10.764 10.716 10.779 10.740 10.812 10.813
density functional B3LYP 11.039 10.998 11.141 11.114 11.090 11.088
Moller Plesset perturbation MP2 11.291 11.300 11.325 11.352 11.313 11.311
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.