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Comparison of levels of theory for Br-Br


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 2.3821
3
composite G2 2.2859
1
G3B3 2.5109
3
G4 2.4989
3

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   2.4434
1
2.2703
1
2.4258
1
2.4555
3
2.2859
1
2.2859
1
2.2886
1
  2.2560
1
2.2722
1
2.4702
3
2.4463
3
2.2969
1
2.2756
1
2.2726
1
2.2977
1
2.2756
1
2.2726
1
ROHF         2.8912
1
                           
density functional LSDA 2.3189
1
2.4384
1
2.2528
1
2.4284
1
2.2814
1
2.2814
1
2.2821
1
2.2926
1
2.2926
1
2.2521
1
      2.2924
1
2.2720
1
  2.2930
1
   
BLYP   2.5027
1
2.3200
1
2.4971
1
2.5401
3
2.3521
1
2.3551
1
2.3687
1
  2.3249
1
      2.3681
1
2.3483
1
       
B1B95 2.3172
1
  2.2670
1
2.4381
1
2.2856
1
2.2888
1
2.2895
1
2.2998
1
2.2998
1
2.2612
1
      2.3019
1
2.2790
1
  2.2990
1
   
B3LYP 2.3379
1
2.4744
1
2.2943
1
2.4650
1
2.3218
1
2.3218
1
2.3235
1
2.3336
1
  2.2930
1
  2.5245
3
2.4976
3
2.3350
1
2.3152
1
2.3129
1
2.3349
1
2.3155
1
2.3130
1
B3LYPultrafine                                   2.4970
3
 
B3PW91   2.4594
1
2.2750
1
2.4459
1
2.2984
1
2.2984
1
2.2991
1
2.3080
1
  2.2701
1
      2.3105
1
2.2904
1
       
mPW1PW91 2.2178
1
2.4523
1
2.2689
1
2.4381
1
2.2908
1
2.2908
1
2.2915
1
2.2997
1
  2.2626
1
      2.3024
1
2.2827
1
       
M06-2X     2.4358
3
  2.4498
3
                           
PBEPBE   2.4772
1
2.2889
1
2.4672
1
2.3152
1
2.3152
1
2.3170
1
2.3295
1
  2.2880
1
    2.4924
3
2.3297
1
2.3103
1
  2.3302
1
2.3114
1
 
PBEPBEultrafine         2.3146
1
                           
PBE1PBE         2.4606
3
                           
HSEh1PBE   2.6085
3
    2.4673
3
  2.4658
3
              2.4625
3
       
TPSSh         2.4811
3
  2.4792
3
    2.4516
3
        2.4744
3
       
wB97X-D     2.4286
3
  2.4601
3
  2.4607
3
  2.4726
3
    2.4765
3
  2.4607
3
2.4566
3
    2.4553
3
 
B97D3   2.6153
3
    2.5178
3
  2.5163
3
  2.5282
3
  2.5085
3
      2.5112
3
    2.5290
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   2.4890
1
2.2838
1
2.4813
1
2.4774
3
2.3128
1
2.3144
1
2.4757
3
  2.2669
1
  2.4706
3
2.4360
3
2.3148
1
2.2768
1
2.2613
1
2.3238
1
2.2787
1
2.2611
1
MP2=FULL   2.4892
1
2.2827
1
2.4817
1
2.3078
1
2.3078
1
2.3094
1
2.3037
1
  2.2569
1
      2.3139
1
2.2326
2
2.2571
1
2.3241
1
   
MP3         2.3260
1
  2.4890
3
                       
MP3=FULL         2.4824
3
  2.4860
3
                       
MP4   2.5139
1
    2.3306
1
                  2.4534
3
       
B2PLYP         2.4874
3
                  2.4722
3
       
Configuration interaction CID   2.5036
1
2.2871
1
2.4966
1
2.3144
1
    2.3095
1
                     
CISD   2.5072
1
2.2881
1
2.5010
1
2.3154
1
    2.3110
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   2.5179
1
2.2985
1
2.5132
1
2.3273
1
2.3273
1
2.3289
1
2.3237
1
  2.2825
1
      2.3330
1
2.2933
1
       
QCISD(T)         2.3340
1
                           
Coupled Cluster CCD   2.5131
1
2.2965
1
2.5073
1
2.3252
1
2.3252
1
2.3267
1
2.3208
1
  2.2800
1
      2.3301
1
         
CCSD         2.3273
1
                           
CCSD(T)         2.3340
1
                2.3414
1
2.3019
1
  2.3494
1
2.3034
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         2.3919
1
  2.3919
1
  2.4618
1
2.3987
1
density functional B1B95         2.4281
1
         
B3LYP         2.4481
1
  2.4481
1
  2.5100
1
2.4514
1
Moller Plesset perturbation MP2         2.4637
1
  2.4637
1
  2.5191
1
2.4639
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.