return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for rAlO

Species with coordinate rAlO
Species Name
AlO Aluminum monoxide
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 0.068
PM3 2 0.009
PM6 1 0.084
composite G2 2 0.079
G3 2 0.079
G3B3 1 0.021
G3MP2 1 0.079
G4 1 0.024
CBS-Q 2 0.086

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 2 0.003 2 0.100 2 0.072 2 0.145 2 0.079 2 0.079 2 0.088 2 0.080 2 0.079 2 0.066 2 0.068 1 0.085 2 0.111 2 0.074 2 0.067 2 0.105 2 0.074 2 0.067 2 0.064
ROHF   2 0.102 2 0.074   2 0.086 2 0.086 2 0.099 2 0.087         2 0.120 2 0.083          
density functional LSDA 1 0.021 2 0.044 2 0.015 1 0.063 1 0.009 2 0.009 2 0.014 1 0.009 2 0.009 2 0.004     2 0.030 2 0.003   2 0.024      
SVWN   1 0.044     1 0.009   1 0.014         1 0.010              
BLYP 2 0.000 2 0.066 2 0.037 2 0.088 3 0.037 2 0.034 2 0.042 2 0.036 2 0.036 2 0.022     2 0.054 2 0.030   2 0.051      
B1B95 2 0.017 2 0.050 2 0.021 2 0.075 2 0.015 2 0.016 2 0.022 2 0.017 2 0.017 2 0.004     2 0.041 2 0.011          
B3LYP 2 0.011 2 0.055 2 0.026 2 0.080 2 0.021 2 0.021 2 0.028 2 0.022 1 0.023 2 0.009 2 0.010 1 0.025 2 0.044 2 0.017 1 0.011 2 0.039 2 0.018 2 0.011 2 0.006
B3LYPultrafine         2 0.021                       1 0.033    
B3PW91 1 0.014 2 0.052 2 0.022 2 0.075 2 0.015 2 0.015 2 0.021 2 0.017 1 0.017 2 0.004     2 0.040 2 0.012   2 0.033      
mPW1PW91 1 0.016 2 0.050 1 0.021 2 0.075 2 0.013 2 0.013 2 0.019 2 0.015 2 0.014 2 0.002     2 0.038 2 0.009   2 0.031      
M06-2X     1 0.017   1 0.002                            
PBEPBE 1 0.006 2 0.064     2 0.029 2 0.029 2 0.035 2 0.030 2 0.030 2 0.017 2 0.017   2 0.051 2 0.024     1 0.024   2 0.013
PBEPBEultrafine         2 0.029                            
PBE1PBE         1 0.014                            
HSEh1PBE   1 0.052     1 0.015   1 0.021             1 0.011          
TPSSh         1 0.030   1 0.035     1 0.021       1 0.028          
wB97X-D     1 0.024   1 0.027   1 0.033   1 0.029     1 0.031 1 0.033 1 0.027     1 0.026    
B97D3   1 0.067     1 0.037       1 0.115               1 0.036    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 1 0.014 2 0.094 2 0.052 2 0.126 3 0.038 2 0.029 2 0.001 3 0.035 2 0.027 2 0.010   1 0.029 2 0.065 2 0.014 1 0.001 2 0.040 2 0.014 1 0.001 1 0.010
MP2=FULL 1 0.006 2 0.095     2 0.030 2 0.030 2 0.002 2 0.026 1 0.027       2 0.066   1 0.034 1 0.037     1 0.028
MP3         2 0.051   1 0.061                        
MP3=FULL         1 0.045   1 0.064                        
MP4         2 0.040                 1 0.022          
B2PLYP         1 0.005   1 0.003             1 0.012          
B2PLYP=FULL   1 0.046     1 0.016   1 0.021                        
Configuration interaction CID         2 0.053     2 0.048                      
CISD         2 0.041                            
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   2 0.075     2 0.035   2 0.042 2 0.030 2 0.030       2 0.063 2 0.025         2 0.015
Coupled Cluster CCD         2 0.052     2 0.048                      
CCSD         2 0.032                            
CCSD(T)   1 0.060     2 0.036 2 0.036 1 0.042   1 0.030         2 0.024         1 0.013
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 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 2 0.162 2 0.085 2 0.151 2 0.086 2 0.149 2 0.140
density functional B1B95 2 0.073 1 0.018        
B3LYP 2 0.085 2 0.028 2 0.084 2 0.028 2 0.071 2 0.068
Moller Plesset perturbation MP2 2 0.136 2 0.017   2 0.011 2 0.128 2 0.119
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.