National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

IV.D.4. (XII.A.2.)

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 daug-cc-pVTZ
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 1 0.074
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        
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 0.021 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 0.012   1 0.002           1 0.007                  
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 0.043   1 0.115   1 0.031 1 0.031   1 0.036     1 0.024     1 0.024
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 daug-cc-pVTZ
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                          
B2PLYP=FULLultrafine         1 0.005               1 0.020 1 0.009     1 0.009      
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 daug-cc-pVTZ
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 daug-cc-pVTZ
rms differences (calculated - experiment) in Å
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 2 0.162 2 0.085 2 0.151 2 0.086 2 0.149 2 0.140     1 0.070
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     1 0.026
PBEPBE                 1 0.029
Moller Plesset perturbation MP2 2 0.136 2 0.017   2 0.011 2 0.128 2 0.119     1 0.039
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.