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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IV.D.4. (XII.A.2.)

Comparison of experiment and theory for rNAl

Species with coordinate rNAl
Species Name
AlN Aluminum nitride
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 2 0.290
PM3 2 0.137
PM6 2 0.162
composite G2 3 0.050
G3 3 0.050
G3B3 2 0.074
G3MP2 1 0.045
G4 2 0.075
CBS-Q 3 0.050
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 3 0.095 3 0.079 3 0.050 3 0.102 3 0.050 3 0.050 3 0.054 3 0.048 3 0.048 3 0.047 2 0.038 2 0.051 3 0.062 3 0.047 3 0.047 3 0.070 3 0.048 3 0.047 1 0.049 1 0.036 1 0.071 1 0.037 2 0.050
ROHF 2 0.020 2 0.072     2 0.041 2 0.041 2 0.053   2 0.037 2 0.029     2 0.066 2 0.039         1 0.043 1 0.032 1 0.065 1 0.033  
density functional LSDA 2 0.131 3 0.071 3 0.062 2 0.066 2 0.085 3 0.069 3 0.067 2 0.087 3 0.071 3 0.079     3 0.063 3 0.073   3 0.061 1 0.125   1 0.014 1 0.023 1 0.004 1 0.021  
BLYP 3 0.092 3 0.064 3 0.054 3 0.077 5 0.071 3 0.057 3 0.057 3 0.058 3 0.058 3 0.062     3 0.057 3 0.058         1 0.018 1 0.010 1 0.037 1 0.012  
B1B95 3 0.107   3 0.059 3 0.077 3 0.064 3 0.064 3 0.062 3 0.065 3 0.065 3 0.070     3 0.061 3 0.065 1 0.118 3 0.060 1 0.111 1 0.118 1 0.010 1 0.001 1 0.031 1 0.003  
B3LYP 3 0.100 3 0.064 3 0.058 3 0.077 3 0.061 3 0.061 3 0.060 3 0.062 3 0.062 3 0.067   2 0.072 3 0.059 3 0.062 2 0.079 3 0.059 3 0.062 3 0.065 1 0.012 1 0.003 1 0.032 1 0.005  
B3LYPultrafine         1 0.103                       2 0.070            
B3PW91 3 0.104 3 0.065 3 0.059 3 0.077 3 0.063 3 0.063 3 0.062 3 0.064 3 0.064 3 0.069     3 0.060 3 0.064         1 0.010 1 0.000 1 0.031 1 0.003  
mPW1PW91 3 0.105 3 0.066 3 0.060 3 0.077 3 0.064 3 0.064 3 0.062 3 0.065 3 0.065 3 0.070     3 0.061 3 0.065         1 0.010 1 0.000 1 0.031 1 0.003  
M06-2X     2 0.073   2 0.076           2 0.079               1 0.014 1 0.009 1 0.034 1 0.012  
PBEPBE 3 0.098 3 0.063 3 0.055 3 0.074 3 0.059 3 0.059 3 0.058 3 0.060 3 0.060 3 0.064     3 0.058 3 0.060 1 0.109 1 0.083 2 0.073 1 0.109 1 0.013 1 0.004 1 0.032 1 0.006  
PBEPBEultrafine         2 0.017                                    
PBE1PBE         2 0.077                                    
HSEh1PBE   1 0.067     1 0.014   1 0.104             1 0.111         1 0.011 1 0.001 1 0.032 1 0.003  
TPSSh         2 0.063   2 0.060     2 0.067       2 0.063                  
wB97X-D     2 0.065   2 0.063   2 0.059   2 0.063     2 0.059 2 0.059 2 0.061     2 0.060            
B97D3   2 0.122     2 0.088   2 0.093   2 0.087   2 0.062 2 0.131   2 0.085     2 0.126           2 0.126
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 3 0.122 3 0.087 3 0.082 3 0.107 5 0.088 3 0.091 3 0.091 5 0.089 3 0.091 3 0.093   2 0.106 3 0.092 3 0.089 1 0.028 3 0.095 1 0.144 1 0.030 1 0.044 1 0.028 1 0.064 1 0.029  
MP2=FULL 3 0.122 3 0.087 3 0.082 3 0.108 3 0.091 3 0.091 3 0.091 3 0.092 3 0.092 3 0.095     3 0.091 3 0.091 1 0.001 2 0.102 1 0.152   1 0.042 1 0.021 1 0.064 1 0.025  
ROMP2                                     1 0.043 1 0.031 1 0.064 1 0.033  
MP3         3 0.073   2 0.064                       1 0.046 1 0.028 1 0.066 1 0.030  
MP3=FULL         2 0.064   2 0.060                                
MP4 2 0.025 3 0.088     3 0.088       3 0.088 2 0.031       2 0.038         1 0.049 1 0.030 1 0.069 1 0.031  
B2PLYP         2 0.087   1 0.024   1 0.014         2 0.077         1 0.016 1 0.005 1 0.037 1 0.018  
B2PLYP=FULL   1 0.067     1 0.027   1 0.032                                
B2PLYP=FULLultrafine         2 0.087               2 0.082 2 0.089     2 0.089            
Configuration interaction CID 2 0.029 3 0.080 3 0.064 3 0.101 3 0.068   2 0.051 3 0.068 2 0.034 2 0.028     2 0.068 2 0.035                  
CISD 2 0.033 2 0.089 2 0.040 2 0.118 3 0.068   2 0.038 3 0.068 2 0.030 2 0.025     2 0.065 2 0.032                  
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 2 0.032 3 0.071 3 0.042 3 0.092 3 0.047 3 0.047 3 0.051 3 0.048 3 0.048 3 0.053     3 0.057 3 0.053         1 0.037 1 0.017 1 0.057 1 0.018  
QCISD(T) 2 0.030       3 0.039       2 0.026 2 0.020     3 0.053 3 0.044   1 0.029 1 0.068   1 0.040 1 0.018 1 0.060 1 0.020  
Coupled Cluster CCD 2 0.029 3 0.079 3 0.063 3 0.101 3 0.067 3 0.067 3 0.069 3 0.068 3 0.068 3 0.068     3 0.071 3 0.066   1 0.064 1 0.100   1 0.046 1 0.029 1 0.067 1 0.030  
CCSD         3 0.060       2 0.023 2 0.017     2 0.058 2 0.024         1 0.036 1 0.017 1 0.056 1 0.018  
CCSD(T) 2 0.032       3 0.058       2 0.024 2 0.018     3 0.065 3 0.062 1 0.110 1 0.073 2 0.074   1 0.038 1 0.017 1 0.058 1 0.018  
CCSD(T)=FULL         1 0.033               1 0.059 1 0.020 1 0.129 1 0.071 1 0.019   1 0.038 1 0.011 1 0.059 1 0.015  
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(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ 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 3 0.110 3 0.050 3 0.107 3 0.051 3 0.099 3 0.086     2 0.033
density functional B1B95 2 0.088 1 0.025              
B3LYP 3 0.079 3 0.057 3 0.079 3 0.057 3 0.073 3 0.068     2 0.062
PBEPBE                 2 0.081
Moller Plesset perturbation MP2 3 0.111 3 0.090 3 0.108 3 0.090 3 0.109 3 0.103     2 0.085
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.