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Comparison of experiment and theory for rNBr

Species with coordinate rNBr
Species Name
BrNO Nitrosyl bromide
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
composite G2 1 0.037
G3 1 0.030
G3B3 1 0.037
G4 1 0.022
CBS-Q 1 0.053

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
hartree fock HF 1 0.194 1 0.076 1 0.127 1 0.019 1 0.037 1 0.037 1 0.048 1 0.019 1 0.019 1 0.093 1 0.004 1 0.013 1 0.014 1 0.014 1 0.015 1 0.020 1 0.017
ROHF   1 0.076 1 0.127 1 0.019 1 0.037 1 0.037 1 0.048 1 0.019 1 0.019     1 0.013 1 0.014 1 0.014 1 0.015 1 0.020 1 0.017
density functional LSDA 1 0.094 1 0.062 1 0.062 1 0.022 1 0.038 1 0.038 1 0.055 1 0.001 1 0.001 1 0.091   1 0.012 1 0.033   1 0.038 1 0.043  
SVWN                     1 0.015            
BLYP 1 0.040 1 0.060 1 0.019 1 0.106 2 0.057 1 0.054 1 0.043 1 0.102 1 0.102 1 0.020   1 0.085 1 0.074        
B1B95 1 0.120 1 0.064 1 0.064 1 0.028 1 0.021 1 0.021 1 0.035 1 0.019 1 0.019 1 0.069   1 0.012 1 0.009   1 0.013 1 0.017  
B3LYP 1 0.098 1 0.010 1 0.030 1 0.056 1 0.009 1 0.009 1 0.003 1 0.053 1 0.053 1 0.033 1 0.037 1 0.038 1 0.026 1 0.020 1 0.020 1 0.017 1 0.016
B3LYPultrafine         1 0.007                     1 0.018  
B3PW91 1 0.105 1 0.007 1 0.050 1 0.040 1 0.010 1 0.010 1 0.024 1 0.029 1 0.029 1 0.057   1 0.020 1 0.000        
mPW1PW91 1 0.119 1 0.019 1 0.063 1 0.029 1 0.021 1 0.021 1 0.035 1 0.017 1 0.017 1 0.068   1 0.010 1 0.011   1 0.015 1 0.018  
M06-2X     1 0.007                            
PBEPBE 1 0.060 1 0.029 1 0.012 1 0.076 1 0.022 1 0.022 1 0.007 1 0.061 1 0.061 1 0.023   1 0.050 1 0.030   1 0.027 1 0.022  
PBE1PBE         1 0.023                        
TPSSh         1 0.028   1 0.019     1 0.006     1 0.025        
wB97X-D     1 0.012   1 0.007   1 0.016   1 0.010   1 0.000 1 0.016 1 0.009     1 0.014  
B97D3   1 0.065     1 0.049       1 0.066             1 0.042  
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
Moller Plesset perturbation MP2 1 0.093 1 0.112 1 0.066 1 0.184 2 0.067 1 0.070 1 0.064 2 0.084 1 0.096 1 0.002 1 0.079 1 0.093 1 0.042   1 0.072 1 0.033  
MP2=FULL 1 0.093 1 0.112 1 0.064 1 0.180 1 0.064 1 0.064 1 0.057 1 0.093 1 0.093 1 0.023   1 0.092 1 0.033   1 0.069 2 0.013  
MP3         1 0.016   1 0.030                    
MP3=FULL         1 0.025   1 0.016                    
MP4   1 0.198     1 0.090       1 0.117       1 0.059        
B2PLYP                         1 0.029        
Configuration interaction CID   1 0.001 1 0.047 1 0.053 1 0.014     1 0.009                  
CISD   1 0.001 1 0.048 1 0.053 1 0.013     1 0.009                  
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
Quadratic configuration interaction QCISD   1 0.033 1 0.023 1 0.085 1 0.007 1 0.007 1 0.006 1 0.028 1 0.028 1 0.066   1 0.030 1 0.025   1 0.002 1 0.038  
QCISD(T)         1 0.041             1 0.065 1 0.007        
Coupled Cluster CCD   1 0.043 1 0.007 1 0.091 1 0.011 1 0.011 1 0.002 1 0.026 1 0.026 1 0.063   1 0.032 1 0.024   1 0.003 1 0.035  
CCSD         1 0.004             1 0.027 1 0.028        
CCSD(T)         1 0.037             1 0.063 1 0.005 1 0.007 1 0.027 1 0.006 1 0.018
CCSD(T)=FULL         1 0.031             1 0.061 1 0.001   1 0.024 1 0.022  
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

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 0.071   1 0.063   1 0.018 1 0.052
density functional B3LYP 1 0.029   1 0.034   1 0.060 1 0.040
Moller Plesset perturbation MP2 1 0.181   1 0.176   1 0.189 1 0.180
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.