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You are here: Calculated > Geometry > Calculated geometry > One type of bond

Comparison of levels of theory for Br-Li


Click on an entry for a histogram of the values.
The subscript refers to how many bonds of that type have been calculated.
average calculated bond lengths (Å)
Methods with predefined basis sets
semi-empirical PM6 2.6820
3
composite G2 2.1898
1
G3B3 2.3656
3
G4 2.3516
3
CBS-Q 2.1963
1

average calculated bond lengths (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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2.0465
1
2.2409
1
2.1777
1
2.2230
1
2.3512
3
2.1889
1
2.2133
1
2.1947
1
2.1947
1
2.1809
1
2.1962
1
2.4009
3
2.3808
3
    2.1968
1
2.2252
1
2.1988
1
2.1967
1
ROHF         2.4323
2
                           
density functional LSDA 2.0415
1
2.2019
1
2.1371
1
2.1827
1
2.1492
1
2.1492
1
2.1732
1
2.1535
1
2.1535
1
2.1370
1
      2.1874
1
2.1536
1
  2.1789
1
   
BLYP 2.0592
1
2.2222
1
2.1628
1
2.2039
1
2.3543
3
2.1766
1
2.2056
1
2.1868
1
2.1868
1
2.1674
1
                 
B1B95 2.0556
1
  2.1580
1
2.2029
1
2.1692
1
2.1700
1
              2.2090
1
2.1760
1
  2.2070
1
   
B3LYP 2.0494
1
2.2166
1
2.1561
1
2.1991
1
2.1695
1
2.1695
1
2.1957
1
2.1769
1
2.1769
1
2.1596
1
  2.3763
3
2.3656
3
2.2051
1
  2.1769
1
2.2068
1
2.1786
1
2.1771
1
B3LYPultrafine         2.1691
1
                        2.3410
3
 
B3PW91 2.0553
1
2.2280
1
2.1646
1
2.2078
1
2.1754
1
2.1754
1
2.1991
1
2.1798
1
2.1798
1
2.1652
1
                 
mPW1PW91 2.0521
1
2.2246
1
2.1614
1
2.2049
1
2.1727
1
2.1727
1
2.1971
1
2.1758
1
2.1758
1
2.1622
1
                 
M06-2X     2.3056
3
  2.3213
3
                           
PBEPBE 2.0590
1
2.2253
1
2.1634
1
2.2049
1
2.1745
1
2.1745
1
2.2007
1
2.1806
1
2.1806
1
2.1645
1
2.1821
1
  2.3666
3
           
PBEPBEultrafine         2.1744
1
                           
PBE1PBE         2.3223
3
                           
HSEh1PBE   2.3864
3
    2.3243
3
  2.3525
3
              2.3391
3
       
TPSSh         2.3532
3
  2.3728
3
    2.3505
3
        2.3645
3
       
wB97X-D     2.3601
3
  2.3772
3
  2.3972
3
  2.3894
3
    2.4144
3
  2.3972
3
2.3928
3
    2.3886
3
 
B97D3   2.4060
3
    2.3722
3
  2.3921
3
  2.3853
3
  2.3825
3
      2.3878
3
    2.3754
3
 
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 aug-cc-pVQZ
Moller Plesset perturbation MP2 2.0479
1
2.2429
1
2.1812
1
2.2305
1
2.3683
3
2.1972
1
2.2230
1
2.3628
3
2.1873
1
2.1835
1
  2.3921
3
2.3769
3
2.2305
1
2.1929
1
2.1870
1
2.2395
1
2.1973
1
2.1904
1
MP2=FULL 2.0482
1
2.2428
1
2.1792
1
2.2297
1
2.1905
1
2.1896
1
2.2140
1
2.1778
1
2.1778
1
2.1556
1
  2.2131
1
    2.1741
1
2.1683
1
2.2083
1
2.1675
1
 
MP3         2.1960
1
  2.3672
3
                       
MP3=FULL         2.3603
3
  2.3792
3
                       
MP4 2.0532
1
2.2452
1
    2.1959
1
      2.1864
1
2.1838
1
        2.1937
1
       
B2PLYP         2.3285
3
                  2.4528
2
       
Configuration interaction CID   2.2438
1
    2.1949
1
      2.1857
1
2.1802
1
                 
CISD   2.2450
1
    2.1952
1
      2.1861
1
2.1807
1
                 
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 aug-cc-pVQZ
Quadratic configuration interaction QCISD 2.0506
1
2.2460
1
  2.2338
1
2.1966
1
2.1966
1
2.2219
1
2.1867
1
2.1867
1
2.1826
1
      2.2306
1
2.1930
1
       
QCISD(T)   2.2460
1
2.1826
1
2.2339
1
2.1967
1
  2.2227
1
2.1869
1
2.1869
1
2.1840
1
                 
Coupled Cluster CCD 2.0454
1
2.2442
1
  2.2322
1
2.1959
1
2.1959
1
2.2212
1
2.1858
1
2.1858
1
2.1818
1
      2.2296
1
         
CCSD(T)     2.1825
1
2.2336
1
2.1960
1
  2.1960
1
2.1867
1
2.1867
1
2.1838
1
2.2000
1
    2.2315
1
2.1935
1
  2.2420
1
2.1960
1
 
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 aug-cc-pVQZ

average calculated bond lengths (Å)
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         2.2784
1
  2.2287
1
  2.2877
1
2.2734
1
density functional B3LYP         2.2782
1
  2.2345
1
  2.2690
1
2.2572
1
Moller Plesset perturbation MP2         2.2950
1
  2.2403
1
  2.2837
1
2.2773
1
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.