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Comparison of experiment and theory for rHAl

Species with coordinate rHAl
Species Name
AlH aluminum monohydride
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical AM1 1 0.176
PM3 1 0.202
PM6 1 0.014
composite G2 1 0.006
G3 1 0.006
G3B3 1 0.029
G4 1 0.015
CBS-Q 1 0.006

rms differences (calculated - experiment) in Å
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 cc-pV(T+d)Z
hartree fock HF 1 0.083 1 0.020 1 0.006 1 0.029 2 0.006 1 0.007 1 0.009 1 0.012 1 0.009 1 0.013 1 0.004 1 0.000 1 0.006 1 0.012 1 0.000 1 0.006 1 0.011  
ROHF         1 0.032                          
density functional LSDA 1 0.034 1 0.040 1 0.040 1 0.072 1 0.044 1 0.043 1 0.041 1 0.035 1 0.038 1 0.036   1 0.053 1 0.038 1 0.032 1 0.050 1 0.037 1 0.032  
SVWN   1 0.062     1 0.044   1 0.041       1 0.041              
BLYP 1 0.021 1 0.066 1 0.044 1 0.078 2 0.049 1 0.046 1 0.044 1 0.040 1 0.042 1 0.039   1 0.057 1 0.042          
B1B95 1 0.047 1 0.020 1 0.020 1 0.050 1 0.022 1 0.021 1 0.019 1 0.014 1 0.017 1 0.014   1 0.030 1 0.018 1 0.012     1 0.012  
B3LYP 1 0.039 1 0.049 1 0.026 1 0.059 1 0.029 1 0.027 1 0.026 1 0.021 1 0.024 1 0.020 1 0.027 1 0.037 1 0.024 1 0.018 1 0.035 1 0.023 1 0.018  
B3LYPultrafine         1 0.029                     1 0.016    
B3PW91 1 0.047 1 0.039 1 0.018 1 0.049 1 0.019 1 0.018 1 0.017 1 0.013 1 0.015 1 0.012   1 0.027 1 0.016          
mPW1PW91 1 0.051 1 0.038 1 0.016 1 0.047 1 0.017 1 0.016 1 0.014 1 0.010 1 0.012 1 0.009   1 0.024 1 0.014          
M06-2X     1 0.023   1 0.017                          
PBEPBE 1 0.028 1 0.063 1 0.041 1 0.072 1 0.042 1 0.041 1 0.039 1 0.035 1 0.038 1 0.035   1 0.052 1 0.039 1 0.032     1 0.032  
PBE1PBE         1 0.023                          
HSEh1PBE   1 0.045     1 0.023   1 0.020           1 0.020          
TPSSh         1 0.021   1 0.018     1 0.017     1 0.021          
wB97X-D     1 0.007   1 0.016   1 0.014   1 0.012   1 0.015 1 0.014 1 0.014     1 0.014    
B97D3   1 0.064     1 0.043       1 0.039             1 0.040    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 1 0.066 1 0.032 1 0.004 1 0.041 2 0.008 1 0.012 1 0.013 2 0.004 1 0.014 1 0.016 1 0.010 1 0.004 1 0.013 1 0.018 1 0.002 1 0.012 1 0.018  
MP2=FULL 1 0.066 1 0.033 1 0.006 1 0.041 1 0.006 1 0.011 1 0.012 1 0.000 1 0.013 1 0.017   1 0.003 1 0.014 1 0.038     1 0.055  
MP3         1 0.016   1 0.000                      
MP3=FULL         1 0.022   1 0.000                      
MP4   1 0.062     1 0.025       1 0.003       1 0.001          
B2PLYP         1 0.021               1 0.020          
Configuration interaction CID   1 0.075 1 0.030 1 0.087 1 0.031     1 0.025                    
CISD   1 0.087 1 0.038 1 0.102 1 0.040     1 0.035                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1 0.088 1 0.038 1 0.102 1 0.040 1 0.014 1 0.012 1 0.035 1 0.011 1 0.008   1 0.025 1 0.014          
QCISD(T)         1 0.040             1 0.025 1 0.014   1 0.028 1 0.014    
Coupled Cluster CCD   1 0.075 1 0.030 1 0.087 1 0.031 1 0.005 1 0.004 1 0.025 1 0.001 1 0.001   1 0.014 1 0.004   1 0.018 1 0.004    
CCSD         1 0.040                          
CCSD(T)                       1 0.024 1 0.014 1 0.006 1 0.028 1 0.014 1 0.007 1 0.009
CCSD(T)=FULL         1 0.040                 1 0.020     1 0.039  
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 cc-pV(T+d)Z

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1 0.030 1 0.000 1 0.033 1 0.011 1 0.016 1 0.000
density functional B3LYP 1 0.050 1 0.026 1 0.052 1 0.035 1 0.037 1 0.029
Moller Plesset perturbation MP2 1 0.045 1 0.016 1 0.046 1 0.023 1 0.032 1 0.012
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.