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XVII.C.1.

Calculated Ionization Energy for AlCl (Aluminum monochloride)

Experimental Ionization Energy is 9.4 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
semi-empirical AM1  
PM6  
composite G2 9.322
G3 9.388
G3B3 9.387
G4 9.397
CBS-Q 9.281

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 5.566 8.723 8.285 8.750 8.295 8.295 8.308 8.314 8.314 8.188 8.294 8.326 8.213 8.337 8.215 8.192
density functional LSDA 7.179 9.752 9.752 10.086 9.780 9.780 9.817 9.834 9.834     9.795 9.738 9.837 9.742  
SVWN   10.044     9.780   9.817                  
BLYP 6.485 9.369 9.113 9.405 9.137 9.137 9.191 9.200 9.200 9.056   9.135 9.099      
B1B95 6.824 9.155 9.155 9.488 9.161 9.161   9.179 9.179 9.069   9.185 9.092      
B3LYP 6.712 9.592 9.300 9.626 9.321 9.321 9.361 9.370 9.370 9.233 9.334 9.329 9.270 9.377 9.281 9.253
B3LYPultrafine         9.321                   9.281  
B3PW91 6.707 9.532 9.214 9.572 9.237 9.237 9.262 9.266 9.266 9.141   9.258 9.169      
mPW1PW91 6.665 9.510 9.184 9.551 9.206 9.206 9.230 9.228 9.228 9.105   9.224 9.132      
M06-2X         9.219                      
PBEPBE 6.560 9.449 9.172 9.481 9.186 9.186 9.225 9.227 9.227 9.096   9.194 9.128      
PBE1PBE         9.204                      
HSEh1PBE         9.239                      
TPSSh         9.144   9.169           9.075      
Moller Plesset perturbation MP2 5.708 8.977 8.802 9.020 8.817 8.817 8.849 8.863 8.863 8.932 8.862 8.899 8.978 9.024 9.015  
MP2=FULL 5.701 8.981 8.823 9.022 8.835 8.835 8.869 8.888 8.888 8.968   8.903 8.999     9.045
MP3         8.994                      
MP3=FULL         9.008   9.041                  
MP4   9.118     9.026       9.070       9.181      
B2PLYP         9.121               9.141      
Configuration interaction CID   9.127 8.882 9.164 8.900     8.933                
CISD   9.075 8.867 9.108 8.882     8.917                
Quadratic configuration interaction QCISD   9.105 9.024 9.138 9.039 9.039 9.073 9.082 9.082 9.142   9.128 9.180      
QCISD(T)         9.032             9.122 9.193 9.253 9.231  
Coupled Cluster CCD   9.180 9.052 9.217 9.072 9.072 9.104 9.112 9.112 9.162   9.161 9.199 9.275 9.227  
CCSD         9.048                      
CCSD(T)         9.038             9.127 9.196 9.258 9.233  
CCSD(T)=FULL         9.045                      

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 8.887 8.373 8.768 8.279 8.870 8.721
density functional B3LYP 9.681 9.299 9.537 9.190 9.656 9.580
Moller Plesset perturbation MP2 9.142 8.979 9.061 8.907 9.087 8.964
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.