National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.1.a.

Comparison of levels of theory for Br-F


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 AM1 1.7943
6
PM3 1.7676
6
PM6 1.7761
11
composite G2 1.7310
10
G3B3 1.8910
11
G4 1.8596
11
CBS-Q 1.6755
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2.0020
1
1.8706
10
1.7368
10
1.8150
9
1.8415
11
1.7310
10
1.7234
7
1.7405
10
1.7405
10
1.6957
10
1.7162
9
1.8528
11
1.7437
10
1.7055
10
1.7127
1
1.7348
10
1.7123
5
1.7126
1
ROHF         1.6693
1
                         
density functional LSDA 1.8958
10
1.8288
10
1.7727
10
1.8725
10
1.7766
10
1.7766
10
1.7883
10
1.7920
10
1.7920
10
1.7381
10
    1.7872
10
1.7613
10
  1.7872
10
   
SVWN   1.8691
11
    1.8326
10
  1.8273
11
        1.8271
11
           
BLYP 1.8111
1
1.8929
10
1.8239
10
1.9432
9
1.8270
11
1.8290
10
1.8434
10
1.8571
9
1.8571
9
1.7880
10
    1.8365
5
1.8157
10
  1.8513
9
   
B1B95 1.8646
5
1.8153
10
1.7698
10
1.8648
10
1.7710
10
1.7725
10
1.7814
10
1.7869
10
1.7869
10
1.7360
10
    1.7837
10
1.7528
10
  1.7789
10
1.7528
10
 
B3LYP 1.8877
4
1.8379
10
1.7875
10
1.8829
10
1.7912
10
1.7912
10
1.8023
10
1.8061
10
1.8061
10
1.7531
10
  1.8472
11
1.8015
10
1.7744
10
1.7713
1
1.8006
10
1.7758
10
1.7719
1
B3LYPultrafine         1.7103
1
                1.8001
3
    1.8676
11
 
B3PW91 1.7758
1
1.8291
10
1.7792
10
1.8733
10
1.7813
10
1.7813
10
1.7901
10
1.7952
10
1.7952
10
1.7439
10
    1.7915
10
1.7628
10
  1.7978
9
1.7625
1
 
mPW1PW91 1.7914
5
1.8183
10
1.7716
10
1.8635
10
1.7733
10
1.7733
10
1.7819
10
1.7866
10
1.7866
10
1.7365
10
    1.7837
10
1.7543
10
  1.7894
9
   
M06-2X     1.7894
11
  1.8091
11
        1.7290
1
      1.7520
1
    1.7527
1
 
PBEPBE 1.8037
1
1.8730
10
1.8064
10
1.9125
10
1.8103
10
1.8103
10
1.8227
10
1.8269
10
1.8269
10
1.7711
10
1.8166
4
  1.8213
10
1.7946
10
  1.8305
9
1.8141
4
 
PBEPBEultrafine         1.8254
4
                         
PBE1PBE         1.8216
11
                         
HSEh1PBE   1.8696
11
    1.8256
11
  1.8295
11
            1.8081
11
       
TPSSh         1.8131
11
  1.8186
11
    1.7793
11
      1.7960
11
       
wB97X-D     1.8006
11
  1.7988
11
  1.8053
11
  1.8088
11
    1.7992
11
1.8053
11
1.7808
11
    1.7826
11
 
B97D3   1.8385
11
    1.8194
11
      1.8238
11
              1.8104
11
 
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   1.8164
10
1.7772
10
1.8803
10
1.8001
11
1.7811
10
1.7950
10
1.8035
11
1.7917
10
1.7386
10
  1.8171
11
1.7910
10
1.7603
9
1.7533
1
1.7897
10
1.7630
9
1.7509
1
MP2=FULL   1.8161
10
1.7767
10
1.8792
10
1.7802
10
1.7775
10
1.7910
10
1.7921
10
1.7921
10
1.7301
5
    1.7900
10
1.7577
9
1.7520
1
1.8067
4
1.7509
1
 
MP3         1.7711
10
  1.7953
11
                     
MP3=FULL         1.7921
11
  1.7991
11
                     
MP4   1.8344
10
    1.7911
10
      1.7173
1
        1.8322
6
       
B2PLYP         1.8331
11
        1.7482
1
      1.7912
11
    1.7693
1
 
B2PLYP=FULLultrafine         1.8095
3
                         
Configuration interaction CID   1.7882
10
1.7595
10
1.8393
10
1.7537
10
    1.7686
5
1.7852
4
                 
CISD   1.7928
10
1.7615
10
1.8458
10
1.7550
10
    1.7711
5
1.7871
4
                 
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   1.8266
10
1.7837
10
1.8885
10
1.7798
10
1.7797
10
1.7904
10
1.7968
5
1.7968
5
1.7395
5
    1.7884
6
1.7181
2
    1.7549
1
 
QCISD(T)         1.7880
10
              1.7461
1
1.6866
1
  1.7263
1
1.6873
1
 
Coupled Cluster CCD   1.8085
10
1.7736
10
1.8656
10
1.7747
10
1.7714
10
1.7801
10
1.7849
5
1.7849
5
1.7318
5
    1.7715
7
1.6661
1
  1.7052
1
1.6664
1
 
CCSD         1.7762
10
        1.7432
1
      1.7545
1
    1.7526
1
 
CCSD=FULL         1.7863
1
        1.7328
1
      1.7521
1
    1.7452
1
 
CCSD(T)         1.7936
9
          1.7756
1
  1.7785
2
1.7245
2
  1.7612
2
1.7244
2
 
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

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.8495
9
  1.8462
9
  1.8381
9
1.8368
9
density functional B1B95 1.9020
9
         
B3LYP 1.9101
10
  1.9075
10
  1.9041
10
1.8993
10
Moller Plesset perturbation MP2 1.9212
10
  1.9134
10
  1.9090
10
1.9052
10
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.