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Calculated Ionization Energy for AlH3 (aluminum trihydride)

20 09 09 14 00
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.
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Ionization Energies in eV
Methods with predefined basis sets
composite G3B3 10.360
G4 10.383

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 daug-cc-pVTZ
hartree fock HF 7.380   9.420 9.135 9.434 9.436 9.454 9.430 9.420 9.460 10.626 9.381 9.402 9.422 9.352 9.395 9.421 9.396
density functional BLYP       10.078                            
B1B95       10.190               10.207 10.240          
B3LYP   10.317   10.323                            
B3LYPultrafine                               10.336    
B3PW91   10.299   10.306       10.403                    
mPW1PW91 9.027 10.251   10.260       10.367 10.336     10.288 10.318   10.286 10.314    
M06-2X     10.384                              
PBEPBE   10.125   10.127                            
HSEh1PBE         11.098   11.090           11.066          
TPSSh         10.297   10.289     10.237                
wB97X-D     10.467   10.422   10.416   10.467   10.460 10.683 10.451     10.374    
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 7.530 9.458 9.823 9.466 9.840 10.041 10.063 9.844 10.097 10.169   10.060 10.240   10.087 10.257    
MP2=FULL 7.526 9.457 9.824 9.463 9.841 10.048 10.070 9.842 10.100 10.184   10.069 10.236   10.113 10.239    
MP3         9.932                          
MP3=FULL         9.934   10.183                      
MP4   9.556     9.961       10.260       10.417          
B2PLYP                         10.297          
Configuration interaction CID   9.522 9.903 9.532 9.922     9.918                    
CISD   9.523 9.903 9.532 9.922     9.917                    
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   9.549 43.490 9.558 9.953 10.168 10.189 9.951 10.241 10.317   10.223 10.392   10.264 10.401    
QCISD(T)         9.964             10.232 10.408          
Coupled Cluster CCD   9.546 9.932 9.557 9.952 10.171 10.193 9.949 10.249 10.323   10.231 10.402   10.273 10.411    
CCSD         9.952             10.222 10.392          
CCSD(T)         9.963             10.232 10.407 10.463 10.276 10.417 10.466  
CCSD(T)=FULL         9.963             10.238 10.399   10.299 10.397    
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 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 9.063 9.335 9.108 9.406 9.224 9.226     9.431
density functional B3LYP 10.266   10.285   10.383 10.408      
Moller Plesset perturbation MP2 9.383 9.743   9.819   9.557     10.271
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.