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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 1.8237
7
PM3 1.7990
7
PM6 1.7761
11
composite G2 1.8415
11
G3B3 1.8910
11
G4 1.8596
11
CBS-Q 2.2811
2

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 2.3172
2
1.9662
11
1.8327
11
1.9149
10
1.8415
11
1.8415
11
1.7234
7
1.8741
11
1.8741
11
1.8000
11
1.7162
9
1.8528
11
1.8542
11
1.8416
11
1.7127
1
1.8689
11
1.9680
6
1.7126
1
ROHF         1.6693
1
                         
density functional LSDA 1.9341
11
1.8674
11
1.8165
11
1.9193
11
1.8207
11
1.8207
11
1.8295
11
1.8377
11
1.8377
11
1.7802
11
    1.8340
11
1.8067
11
  1.8301
11
2.2421
1
 
SVWN   1.8691
11
    1.8326
10
  1.8273
11
        1.8271
11
           
BLYP 2.1035
2
1.9520
11
1.8765
11
2.0026
10
1.8270
11
1.8830
11
1.8928
11
1.9180
10
1.9180
10
1.8397
11
    1.9419
6
1.8716
11
  1.8513
9
   
B1B95 1.9488
6
1.8616
11
1.8202
11
1.9171
11
1.8216
11
1.8229
11
1.8283
11
1.8393
11
1.8393
11
1.7859
11
    1.8369
11
1.8052
11
  1.8279
11
1.8032
11
 
B3LYP 1.9835
5
1.8966
11
1.8393
11
1.9360
11
1.7912
10
1.8429
11
1.8499
11
1.8599
11
1.8599
11
1.8040
11
  1.8472
11
1.8561
11
1.8281
11
1.7713
1
1.8505
11
1.8271
11
1.7719
1
B3LYPultrafine         2.0357
2
                1.8001
3
    1.8676
11
 
B3PW91 2.0746
2
1.8878
11
1.8300
11
1.9258
11
1.8319
11
1.8319
11
1.8366
11
1.8478
11
1.8478
11
1.7937
11
    1.8451
11
1.8152
11
  1.7978
9
1.7625
1
 
mPW1PW91 1.8869
6
1.8762
11
1.8218
11
1.9152
11
1.8232
11
1.8232
11
1.8278
11
1.8384
11
1.8384
11
1.7856
11
    1.8364
11
1.8059
11
  1.7894
9
   
M06-2X     1.7894
11
  1.8091
11
        1.7290
1
      1.7520
1
    1.7527
1
 
PBEPBE 2.0950
2
1.9306
11
1.8561
11
1.9653
11
1.8611
11
1.8611
11
1.8694
11
1.8801
11
1.8801
11
1.8201
11
1.8166
4
  1.8754
11
1.8476
11
  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
      1.8088
11
        1.7808
11
    1.7826
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 2.6323
1
1.8733
11
1.8229
11
1.9155
11
1.8001
11
1.8153
11
1.8295
11
1.8035
11
1.8256
11
1.7734
11
  1.8171
11
1.8273
11
1.7991
10
1.7533
1
1.8253
11
1.8035
10
1.7509
1
MP2=FULL 2.6323
1
1.8730
11
1.8224
11
1.9143
11
1.8143
11
1.8118
11
1.8256
11
1.8260
11
1.8260
11
1.7945
6
    1.8262
11
1.7964
10
1.7520
1
1.8067
4
1.7509
1
 
MP3         1.8089
11
  1.7953
11
                     
MP3=FULL         1.7921
11
  1.7991
11
                     
MP4   1.8917
11
    1.8275
11
      1.9622
2
        1.8322
6
       
B2PLYP         1.8331
11
        1.7482
1
      1.7912
11
    1.7693
1
 
B2PLYP=FULLultrafine         1.8095
3
                         
Configuration interaction CID   1.8548
11
1.8120
11
1.8832
11
1.7936
11
    1.8423
6
1.7852
4
                 
CISD   1.8561
11
1.8142
11
1.8932
11
1.7973
11
    1.8492
6
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   1.8871
11
1.8357
11
1.9373
11
1.8247
11
1.8246
11
1.8320
11
1.8870
6
1.8870
6
1.8193
6
    1.8664
7
1.9043
3
    1.7549
1
 
QCISD(T)         1.8309
11
              2.0251
2
1.9678
2
  1.9964
2
1.9651
2
 
Coupled Cluster CCD   1.8711
11
1.8224
11
1.9056
11
1.8119
11
1.8089
11
1.8179
11
1.8537
6
1.8537
6
1.8015
6
    1.8275
8
1.9208
2
  1.9539
2
1.9288
2
 
CCSD         1.8209
11
        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
  1.9558
3
1.9007
3
  1.9282
3
1.8961
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 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 1.9799
10
  1.9744
10
  1.9346
10
1.9918
10
density functional B1B95 1.9020
9
         
B3LYP 1.9590
11
  1.9561
11
  1.9545
11
1.9489
11
Moller Plesset perturbation MP2 1.9471
11
  1.9390
11
  1.9377
11
1.9314
11
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.