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Calculated Ionization Energy for C2H4 (Ethylene)

20 09 09 14 00
Experimental Ionization Energy is 10.5138 ± 0.0006 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 10.533
G3 10.516
CBS-Q 10.537

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 7.383 8.896 8.896 8.739 8.646 8.643 8.747 8.726 8.733 8.611 8.760 8.770 8.702 8.738 8.749 8.720 8.745 8.751 8.746
density functional LSDA                     11.025           11.011    
BLYP 8.874 10.008 10.008 9.929 9.893 9.900 10.078 10.096 10.106 9.907 10.160 10.148 10.006 10.134   10.110 10.153    
B1B95 9.094 10.207 10.207 10.108 10.076 9.949 10.192 10.200 10.205 10.077 10.241 10.235 10.149 10.220   10.188 10.231    
B3LYP 9.014 10.206 10.206 10.106 10.064 10.070 10.219 10.238 10.248 10.072 10.294 10.284 10.163 10.272 10.286 10.241 10.285 10.291  
B3LYPultrafine   10.206     10.064 10.069 10.219 10.237     10.294 10.284 10.163 10.272   10.241 10.285    
B3PW91 9.084 10.271 10.271 10.143 10.099 10.104 10.216 10.236 10.244 10.100 10.273 10.266 10.174 10.254   10.220 10.262    
mPW1PW91 9.030 10.237 10.237 10.105 10.057 10.060 10.177 10.188 10.196 10.054 10.228 10.225 10.134 10.209   10.178 10.220    
M06-2X 9.042 10.265 10.264 10.164 10.080 10.079 10.196 10.225 10.235 10.101   10.250 10.163 10.262   10.204 10.272    
PBEPBE 9.049 10.196 10.196 10.099 10.062 10.064 10.211 10.223 10.228 10.064 10.271 10.264 10.154 10.250   10.229 10.266    
PBEPBEultrafine   10.195     10.061 10.063 10.211 10.223     10.271 10.264 10.153 10.250   10.229 10.266    
PBE1PBE 8.991 10.218 10.218 10.095 10.047 10.047 10.167 10.176 10.182 10.043 10.215 10.212 10.123 10.198   10.170 10.209    
HSEh1PBE 8.975 10.204 10.204 10.080 10.031 10.033 10.153 10.164 10.171 10.027 10.204 10.202 10.109 10.188   10.157 10.198    
TPSSh 9.003 10.165 10.165 10.037 9.961 9.979 10.096 10.104 10.111 9.972 10.143 10.146 10.047 10.132 10.145 10.095 10.145 10.148  
wB97X-D 8.992 10.232 10.232 10.099 10.050 10.060 10.172 10.191 10.203 10.052 10.228 10.218 10.038 10.196 10.213 10.176 10.206 10.216  
B97D3 8.987 10.118 10.118 10.017 9.966 9.973 10.114 10.120 10.131 9.968 10.171 10.166 10.069 10.147 10.162 10.132 10.162 10.165  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 8.243 9.933 9.933 9.840 9.944 10.025 10.167 10.140 10.245 10.205 10.455 10.271 10.165 10.436 10.521 10.306 10.493 10.545  
MP2=FULL 8.245 9.935 9.935 9.843 9.958 10.039 10.179 10.154 10.259 10.226 10.477 10.282 10.175 10.466 10.547 10.316 10.523 10.569  
MP3         9.803   10.012       10.265 10.102 10.021 10.253          
MP3=FULL         9.814   10.022                        
MP4   9.973     9.954       10.236   10.440 10.268 10.143 10.422   10.285 10.473    
MP4=FULL   9.975     9.965       10.249   10.463   10.152 10.452   10.294 10.504    
B2PLYP 8.696 10.079 10.079 9.982 9.983 10.011 10.155 10.155 10.194 10.064 10.290 10.227 10.118 10.269   10.213 10.294    
B2PLYP=FULL 8.697 10.080 10.080 9.982 9.986 10.015 10.158 10.159 10.198 10.070 10.296 10.230 10.120 10.277   10.215 10.302    
Configuration interaction CID   9.742 9.742 9.621 9.625     9.769     9.975                
CISD     9.761 9.645 9.643     9.785     9.987                
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   9.934 9.934 9.833 9.863 9.936 10.052 10.018 10.109 10.061 10.263 10.132 10.042 10.250   10.151      
QCISD(T)         9.957     10.125     10.407 10.252 10.147 10.392   10.277 10.438    
QCISD(TQ)         9.949   10.151           10.144 10.379          
Coupled Cluster CCD   9.913 9.913 9.805 9.821 9.897 10.011 9.978 10.072 10.029 10.229 10.092 10.008 10.218   10.122      
CCSD         9.854         10.054 10.256 10.125 10.035 10.244   10.145      
CCSD=FULL         9.865         10.073 10.277 10.135 10.043     10.153      
CCSD(T)         9.955 10.036 10.158 10.124 10.225 10.181 10.407 10.250 10.147 10.392 10.463 10.277 10.438    
CCSD(T)=FULL         9.966           10.428 10.261 10.154 10.420 10.487 10.284 10.466    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 8.620 8.520 8.759 8.682 8.819 8.823     8.750
density functional B3LYP 9.935 9.876 10.088 10.051 10.181 10.176     10.282
PBEPBE                 10.261
wB97X-D 9.917 9.855 10.073 10.042 10.152 10.149      
Moller Plesset perturbation MP2 9.687 9.813 9.898 10.017 9.938 9.944     10.458
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.