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Comparison of experiment and theory for aHCBr

Species with coordinate aHCBr
Species Name
CH3Br methyl bromide
CH2Br2 dibromomethane
C2H5Br Ethyl bromide
CHBr3 bromoform
CH2BrF Methane, bromofluoro-
CHFClBr fluorochlorobromomethane
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.75 0.915 0.615 0.715 0.615 0.715 0.66 0.515 0.713 0.413 0.312 0.715 0.615 0.615 0.39 0.515 0.615 0.03
density functional LSDA 1.815 1.215 1.315 1.015 1.015 1.115 0.815 0.915 1.015 0.915   1.83 1.115 0.915   0.615 1.53  
SVWN   1.415     1.015 2.33 0.815 1.63 1.93 1.13   0.412 2.23 1.83   1.23 1.53  
BLYP 2.15 1.615 1.315 1.315 1.115 1.315 0.915 1.115 1.313 0.813   2.13 1.315 1.215   0.913 1.73  
B1B95 1.413 0.913 1.013 0.813 0.913 0.913 0.715 0.713 0.813 0.613   1.63 0.913 0.813   0.513 0.715  
B3LYP 1.615 1.413 1.015 1.015 1.015 1.015 0.715 0.815 1.013 0.615   0.915 1.015 0.915 0.03 0.715 0.815 0.03
B3LYPultrafine   2.73     2.03 2.13 1.13 1.63       1.73 2.03 1.012   1.23 0.815  
B3PW91 1.95 1.215 1.015 0.915 0.915 1.015 0.715 0.815 1.013 0.713   1.73 0.915 0.815   0.713 0.815  
mPW1PW91 2.515 1.215 1.015 0.815 0.915 0.915 0.715 0.715 0.913 0.613   1.63 0.915 0.815   0.613 1.43  
M06-2X 1.03 1.93 0.715 1.33 0.815 1.73 0.83 1.23 1.33 0.515   1.23 1.63 0.715   1.03 0.615  
PBEPBE 2.15 1.515 1.215 1.115 1.115 1.115 0.815 0.915 1.113 0.713 0.62 1.93 1.115 1.015   0.713 0.915  
PBEPBEultrafine   3.13     1.115 2.43 1.23 1.83       1.93 2.33 2.03   1.33 1.63  
PBE1PBE 1.23 1.93 1.93 1.53 0.915 1.83 1.03 1.43 1.73 1.03   1.63 1.83 1.63   1.03 1.43  
HSEh1PBE 1.23 1.215 1.93 1.63 0.915 2.03 0.715 1.43 1.73 1.03   1.63 1.83 0.815   1.13 1.43  
TPSSh 1.33 2.83 2.13 1.83 1.015 2.13 0.715 1.63 1.83 0.615   1.73 2.03 0.915   1.23 1.43  
wB97X-D 0.93 2.23 0.915 1.33 0.815 1.73 0.715 1.13 0.715 0.93   0.715 0.915 0.715   0.93 0.615  
B97D3 1.63 1.515 2.53 2.33 1.115 2.53 1.53 2.03 1.215 1.43   2.23 2.43 2.23   1.53 1.015  
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
Moller Plesset perturbation MP2 1.95 1.015 0.915 0.515 0.715 0.815 0.615 0.515 0.713 0.515   0.615 0.815 0.615   0.415 0.615  
MP2=FULL 1.95 1.015 1.015 0.515 0.715 0.815 0.615 0.615 0.713 0.615   1.23 0.815 0.615   0.63 0.515  
MP3         0.715   0.415         1.23 1.43 1.23        
MP3=FULL   1.83 1.53 0.93 0.715 1.43 0.615 0.93 1.13 0.43   1.23 1.33 1.23   0.83 1.03  
MP4 2.92 1.015     0.715       1.23     1.13 1.53 1.05   0.63 0.93  
MP4=FULL   2.13     1.43       1.23       1.53 1.33   0.73 1.02  
B2PLYP 0.93 2.43 1.93 1.43 0.815 1.93 0.93 1.33 1.53 0.515   1.53 1.83 0.815   0.93 0.715  
B2PLYP=FULL 0.93 2.43 1.93 1.43 1.73 1.93 0.93 1.33 1.53 0.83   1.53 1.83 1.53   0.93 1.23  
B2PLYP=FULLultrafine 0.93 2.43 1.93 1.43 0.912 1.93 0.93 1.33 1.53 0.83   1.53 1.83 1.53   0.93 1.23  
Configuration interaction CID   0.915 0.813 0.513 0.615     0.513 0.510                  
CISD   0.915 0.813 0.613 0.615     0.513 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD 2.82 1.015 0.913 0.715 0.715 0.715 0.615 0.515 0.613 0.415   1.13 0.812 0.615   0.63 0.515  
QCISD(T)         0.813     1.03       1.23 1.43 1.23   0.73 1.03  
QCISD(T)=FULL         1.43   0.63           1.43 1.33   0.73 1.12  
Coupled Cluster CCD 2.92 0.915 0.913 0.515 0.615 0.715 0.515 0.615 0.613 0.613   1.03 0.812 1.13   0.63 0.93  
CCSD         0.715         0.415   1.13 1.33 0.615   0.63 0.515  
CCSD=FULL         0.715         0.515   1.13 1.33 0.615   0.73 0.515  
CCSD(T)         0.813 1.53 0.63 1.03 1.23 0.63   1.23 1.43 1.23   0.73 1.12  
CCSD(T)=FULL         1.33             1.23 1.43 1.23   0.73 1.12  
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 degrees
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.615   0.615   0.615 0.615
density functional B1B95 0.512          
B3LYP 0.915   0.915   0.815 0.915
wB97X-D 0.63   0.73   0.83 0.83
Moller Plesset perturbation MP2 0.515   0.515   0.515 0.515
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.