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Comparison of experiment and theory for aFBrF

Species with coordinate aFBrF
Species Name
BrF3 Bromine trifluoride
BrF5 bromine pentafluoride
The small subscript is the number of angles with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in degrees
Methods with predefined basis sets

rms differences (calculated - experiment) in degrees
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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   2.410 1.210 2.310 0.910 0.910 0.58 0.810 0.810 1.110 1.010 0.810 0.710 1.010 0.810 1.42
density functional LSDA 4.410 0.910 0.810 1.010 0.310 0.310 1.010 0.510 0.510 0.310     0.610 0.210 0.410  
SVWN   1.210     0.310   0.610         1.010        
BLYP   1.710 1.610 0.810 0.710 1.110 2.010 1.510 1.510 0.610     2.32 1.92 1.410  
B1B95 9.42 1.710 0.410 2.210 0.410 0.310 0.210 0.110 0.110 0.710     0.110 0.310 0.210 0.110
B3LYP 9.52 1.110 0.210 1.710 0.110 0.110 0.710 0.310 0.310 0.310   0.310 0.310 0.110 0.310 0.210
B3LYPultrafine                           0.22   0.310
B3PW91   1.110 0.210 1.710 0.010 0.010 0.610 0.210 0.210 0.410     0.210 0.010 0.210  
mPW1PW91 4.82 1.610 0.310 2.010 0.210 0.210 0.310 0.010 0.010 0.510     0.010 0.210 0.110  
M06-2X     0.710   0.810                      
PBEPBE   1.310 1.210 0.510 0.810 0.810 1.510 1.110 1.110 0.310 1.22   1.110 0.810 1.010 1.12
PBEPBEultrafine         1.12                      
PBE1PBE         0.310                      
HSEh1PBE   1.610     0.310   0.310             0.710    
TPSSh         0.410   0.210     0.110       0.410    
wB97X-D     0.410   0.410   0.810   0.610     0.610 0.810 0.410   0.210
B97D3   0.510     1.110       1.110             1.210
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   2.110 0.610 2.310 0.210 0.410 0.310 0.610 0.110 0.710   0.210 0.210 0.510 0.110 0.210
MP2=FULL   2.110 0.610 2.310 0.410 0.310 0.410 0.110 0.110 0.92     0.210 0.510 0.12  
MP3         1.42   0.710                  
MP3=FULL         0.710   0.410                  
MP4   1.910     0.210                 0.22    
B2PLYP         0.210                 0.410    
B2PLYP=FULLultrafine         0.22                      
Configuration interaction CID   2.510 1.110 2.510 0.810     1.02 1.02              
CISD   2.410 1.010 2.410 0.710     0.92 0.92              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   2.310 0.810 2.310 0.510 0.510 0.110 0.72 0.72 1.22     0.28      
QCISD(T)         0.510                      
Coupled Cluster CCD   2.610 1.010 2.710 0.310 0.710 0.210 1.02 1.02 1.42     0.48      
CCSD         0.610                      
CCSD(T)         0.510                      
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 aug-cc-pVDZ aug-cc-pVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.610   1.610   1.910 1.510
density functional B1B95 0.310          
B3LYP 0.110   0.210   0.610 0.010
Moller Plesset perturbation MP2 0.510   0.610   1.210 0.610
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.