return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for aBrCBr

Species with coordinate aBrCBr
Species Name
CH2Br2 dibromomethane
CHBr3 bromoform
CBr4 Carbon tetrabromide
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF   0.410 0.410 0.310 0.210 0.210 0.06 0.310 0.310 0.110 0.310 0.310 0.210 0.210 0.310 0.71 0.110 0.310
density functional LSDA 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06 0.06       0.06 0.06   0.06  
BLYP   0.710 0.310 0.210 0.410 0.310 0.510 0.610 0.710 0.210       0.610 0.510   0.410  
B1B95 1.110   0.610 0.310 0.310 0.210 0.610 0.410 0.410 0.210       0.410 0.310   0.210 0.24
B3LYP 1.110 0.610 0.410 0.210 0.210 0.210 0.510 0.510 0.510 0.210   0.510 0.510 0.410 0.410   0.310 0.410
B3LYPultrafine                             0.64     0.510
B3PW91   0.610 0.410 0.210 0.210 0.210 0.510 0.510 0.510 0.210       0.410 0.410   0.210 0.54
mPW1PW91 3.110 0.510 0.510 0.210 0.210 0.210 0.510 0.510 0.510 0.210       0.410 0.310   0.210  
M06-2X     0.610   0.310         0.54         0.24     0.24
PBEPBE   0.710 0.410 0.210 0.310 0.310 0.510 0.610 0.610 0.210 0.06   0.410 0.510 0.410   0.310 0.64
PBEPBEultrafine         0.310                          
PBE1PBE         0.310                          
HSEh1PBE   0.510     0.310   0.510               0.310      
TPSSh         0.210   0.510     0.210         0.310      
wB97X-D     0.510   0.210   0.610   0.410     0.310   0.610 0.210     0.210
B97D3   1.110     0.310   0.410   0.710   0.510       0.510     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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2   0.510 0.710 0.310 0.310 0.310 0.610 0.310 0.410 0.510   0.310 0.110 0.310 0.14   0.110 0.34
MP2=FULL   0.510 0.710 0.210 0.310 0.310 0.610 0.310 0.410 0.710       0.310 0.24     0.34
MP3         0.310   0.210                      
MP3=FULL         0.310   0.610                      
MP4   0.410     0.410                          
B2PLYP         0.210         0.44         0.310     0.44
B2PLYP=FULLultrafine         0.44                          
Configuration interaction CID   0.510 0.610 0.210 0.210     0.310 0.410                  
CISD   0.510 0.610 0.310 0.210     0.310 0.410                  
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   0.410 0.710 0.310 0.210 0.310 0.610 0.310 0.410 0.410       0.81 0.24     0.14
QCISD(T)         0.410                          
Coupled Cluster CCD   0.510 0.710 0.310 0.210 0.210 0.510 0.310 0.410 0.210       0.91        
CCSD         0.210         0.64         0.24     0.14
CCSD=FULL         0.44         1.04         0.24     0.14
CCSD(T)         0.410                          
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

rms differences (calculated - experiment) in degrees
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         0.410   0.410   0.310 0.210
density functional B1B95         0.410          
B3LYP         0.410   0.510   0.410 0.310
Moller Plesset perturbation MP2         0.410   0.410   0.410 0.210
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.