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Comparison of experiment and theory for rFBr

Species with coordinate rFBr
Species Name
BrF3 Bromine trifluoride
BrF5 bromine pentafluoride
BrF Bromine monofluoride
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 5 0.064
PM3 5 0.042
PM6 9 0.037
composite G2 9 0.029
G3B3 9 0.057
G4 9 0.015

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
hartree fock HF   9 0.016 9 0.032 9 0.053 24 0.031 9 0.029 9 0.024 9 0.021 9 0.021 9 0.063 9 0.050 9 0.036 9 0.020 9 0.053 1 0.046 9 0.025 4 0.045 1 0.046
density functional LSDA 9 0.151 9 0.078 9 0.026 9 0.119 9 0.024 9 0.024 9 0.034 9 0.038 9 0.038 9 0.022     9 0.034 9 0.011   9 0.033    
SVWN   9 0.063     9 0.024   9 0.032         9 0.028            
BLYP   9 0.139 9 0.070 9 0.180 18 0.063 9 0.075 9 0.090 9 0.093 9 0.093 9 0.034     4 0.083 9 0.062   9 0.087    
B1B95 4 0.122 9 0.063 9 0.024 9 0.111 9 0.018 9 0.019 9 0.027 9 0.033 9 0.033 9 0.023     9 0.030 9 0.008   9 0.024 9 0.009  
B3LYP 3 0.150 9 0.083 9 0.036 9 0.129 9 0.037 9 0.037 9 0.048 9 0.052 9 0.052 9 0.010   9 0.040 9 0.047 9 0.020 1 0.012 9 0.046 9 0.022 1 0.013
B3LYPultrafine                           3 0.020     9 0.021  
B3PW91   9 0.074 9 0.030 9 0.120 9 0.027 9 0.027 9 0.036 9 0.041 9 0.041 9 0.016     9 0.038 9 0.010   9 0.034 1 0.004  
mPW1PW91 4 0.038 9 0.063 9 0.025 9 0.110 9 0.020 9 0.020 9 0.027 9 0.033 9 0.033 9 0.023     9 0.030 9 0.008   9 0.026    
M06-2X     9 0.013   9 0.012         1 0.030       1 0.007     1 0.006  
PBEPBE   9 0.119 9 0.053 9 0.160 9 0.056 9 0.056 9 0.069 9 0.073 9 0.073 9 0.018 4 0.042   9 0.067 9 0.040   9 0.067 4 0.040  
PBEPBEultrafine         7 0.053                          
PBE1PBE         9 0.019                          
HSEh1PBE   9 0.056     9 0.023   9 0.029             9 0.009        
TPSSh         9 0.035   9 0.041     9 0.012       9 0.017        
wB97X-D     9 0.029   9 0.022   9 0.028   9 0.031     9 0.021 9 0.028 9 0.010     9 0.009  
B97D3   9 0.059     9 0.041       9 0.045               9 0.031  
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
Moller Plesset perturbation MP2   9 0.066 9 0.030 9 0.136 27 0.029 9 0.027 15 0.040 18 0.037 9 0.038 10 0.020   9 0.027 9 0.038 18 0.010 1 0.006 9 0.035 10 0.008 1 0.008
MP2=FULL   9 0.066 9 0.030 9 0.135 18 0.025 9 0.024 9 0.036 9 0.038 9 0.038 5 0.026     9 0.037 13 0.010 1 0.007 4 0.032 1 0.008  
MP3         9 0.019   9 0.021                      
MP3=FULL         9 0.018   9 0.023                      
MP4   9 0.084     9 0.036                 4 0.009        
B2PLYP         9 0.032         1 0.011       9 0.013     1 0.010  
B2PLYP=FULLultrafine         3 0.030                          
Configuration interaction CID   9 0.039 9 0.025 9 0.089 9 0.014     4 0.014 4 0.014                  
CISD   9 0.041 9 0.025 9 0.092 9 0.014     4 0.016 4 0.016                  
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
Quadratic configuration interaction QCISD   9 0.067 9 0.032 9 0.131 10 0.024 9 0.024 9 0.033 4 0.038 4 0.038 5 0.019     6 0.036 2 0.003     1 0.004  
QCISD(T)         9 0.032                          
Coupled Cluster CCD   9 0.058 9 0.029 9 0.119 18 0.020 9 0.018 9 0.025 4 0.030 4 0.030 4 0.027     6 0.030          
CCSD         10 0.022         1 0.016       1 0.004     1 0.006  
CCSD=FULL         1 0.027         1 0.026       1 0.007     1 0.014  
CCSD(T)         9 0.031           1 0.017   1 0.059 1 0.007   1 0.040 1 0.006  
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

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 9 0.087   9 0.083   9 0.075 9 0.074
density functional B1B95 9 0.139          
B3LYP 9 0.157   9 0.154   9 0.150 9 0.146
Moller Plesset perturbation MP2 9 0.182   9 0.173   9 0.167 9 0.164
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.