National Institute of Standards and Technology
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 O-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 AM1 1.8587
5
PM3 1.8057
5
PM6 1.7869
8
composite G2 1.7690
11
G3 1.7674
11
G3B3 1.8143
11
G4 1.7951
11
CBS-Q 1.7643
11

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 1.8542
11
1.9540
10
1.8004
11
1.9731
10
1.7720
11
1.7699
11
1.7564
10
1.7675
11
1.7679
11
1.7235
11
1.7808
1
1.7544
11
1.7785
11
1.7374
11
1.7277
10
1.7637
11
1.7354
11
1.7266
10
ROHF   1.9706
7
1.7747
8
1.9911
7
1.7463
8
1.7460
8
1.7403
8
1.7399
8
1.7402
8
    1.7225
2
1.7515
8
1.7164
8
1.7135
8
1.7440
8
1.7165
8
1.7133
8
density functional LSDA 1.8776
11
1.8057
11
1.8057
11
1.8832
11
1.7929
11
1.7926
11
1.7869
11
1.7954
11
1.7957
11
1.7456
11
  1.7871
5
1.8004
11
1.7675
11
  1.7920
11
1.7663
11
 
SVWN   1.8659
5
    1.7944
5
1.7938
5
1.7867
5
1.7993
5
1.8000
5
1.7464
5
  1.7863
9
1.8036
5
1.7691
5
  1.7925
5
1.7667
5
 
BLYP 1.9186
10
1.9091
11
1.8601
11
1.9409
11
1.8494
12
1.8491
11
1.8431
11
1.8554
11
1.8556
11
1.7974
11
  1.8487
5
1.8574
11
1.8246
11
       
B1B95 1.8761
11
1.8101
11
1.8101
11
1.8826
11
1.7913
11
1.7913
11
1.7844
11
1.7935
11
1.7938
11
1.7460
11
  1.7913
5
1.7989
11
1.7650
11
  1.7883
11
1.7634
11
 
B3LYP 1.8917
11
1.8759
11
1.8317
11
1.9060
11
1.8166
11
1.8163
11
1.8095
11
1.8194
11
1.8197
11
1.7678
11
  1.8079
11
1.8239
11
1.7900
11
1.7811
10
1.8127
11
1.7881
11
1.7801
10
B3LYPultrafine   1.8854
1
    1.8160
11
1.8618
1
1.8517
1
1.8670
1
      1.8014
2
1.8339
5
1.7966
5
  1.8176
5
1.7917
11
 
B3PW91 1.8847
11
1.8641
11
1.8192
11
1.8923
11
1.8020
11
1.8017
11
1.7947
11
1.8041
11
1.8044
11
1.7553
11
  1.8003
5
1.8092
11
1.7753
11
    1.8251
1
 
mPW1PW91 1.8782
11
1.8570
11
1.8130
11
1.8849
11
1.7948
11
1.7944
11
1.7874
11
1.7964
11
1.7967
11
1.7489
11
  1.7936
5
1.8018
11
1.7679
11
  1.7912
11
1.7665
11
 
M06-2X 1.8615
5
1.8678
5
1.7932
12
1.8833
5
1.7940
5
1.7933
5
1.7849
5
1.8005
5
1.8011
5
1.7509
5
  1.7893
5
1.8045
5
1.7716
5
  1.7909
5
1.7689
5
 
PBEPBE 1.9042
11
1.8890
11
1.8390
11
1.9190
11
1.8259
11
1.8255
11
1.8196
11
1.8308
11
1.8311
11
1.7768
11
1.8573
1
1.8236
5
1.8337
11
1.8008
11
  1.8231
11
1.7991
11
 
PBEPBEultrafine   1.8967
1
    1.8283
5
1.8655
1
1.8542
1
1.8726
1
      1.8042
2
1.8379
5
1.8025
5
  1.8237
5
1.7993
5
 
PBE1PBE 1.8793
5
1.8235
5
1.8235
5
1.8962
5
1.7934
11
1.8007
5
1.7910
5
1.8057
5
1.8064
5
1.7527
5
  1.7921
5
1.8105
5
1.7733
5
  1.7953
5
1.7702
5
 
HSEh1PBE 1.8814
5
1.8768
5
1.8266
5
1.8997
5
1.8040
5
1.8032
5
1.7942
5
1.8097
5
1.8104
5
1.7553
5
  1.7958
5
1.8142
5
1.7767
5
  1.7987
5
1.7735
5
 
TPSSh   1.8817
3
1.8418
3
1.9070
3
1.8162
9
1.8245
3
1.8107
9
1.8293
3
  1.7691
11
  1.7961
2
1.8332
3
1.7924
9
  1.8224
3
1.7985
3
 
wB97X-D     1.8193
12
  1.7972
12
      1.7995
12
        1.7736
12
    1.7726
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
Moller Plesset perturbation MP2 1.8832
11
1.8821
11
1.8342
11
1.9084
11
1.8164
12
1.8104
11
1.8049
11
1.8086
12
1.8034
11
1.7558
11
  1.7946
11
1.8126
11
1.7517
9
1.7658
3
1.8031
11
1.7496
9
1.7613
3
MP2=FULL 1.8832
11
1.8817
11
1.8338
11
1.9068
11
1.8070
11
1.8074
11
1.8016
11
1.8028
11
1.8031
11
1.7439
11
  1.7934
5
1.8113
11
1.7482
9
1.7630
3
1.8006
11
1.7525
10
1.7569
3
ROMP2 1.8399
4
1.7374
4
1.7374
4
1.8011
4
1.7089
4
1.7087
4
1.7069
4
1.6964
4
1.6972
4
1.6642
4
  1.7288
2
1.7103
4
1.6731
4
  1.7098
4
   
MP3         1.8069
11
  1.8048
11
        1.7968
2
1.8184
2
1.7714
2
       
MP3=FULL         1.8075
9
  1.8017
9
        1.7967
2
1.8173
2
1.7682
2
       
MP4 1.9059
1
1.8984
11
    1.8279
11
      1.7990
8
    1.8134
5
1.8345
5
1.7607
8
  1.8162
5
1.7792
5
 
MP4=FULL   1.9059
5
    1.8251
5
      1.8269
5
      1.8332
5
1.7814
5
  1.8137
5
1.7712
5
 
B2PLYP 1.8723
3
1.8840
3
1.8463
3
1.9138
3
1.8251
3
1.8269
3
1.8196
3
1.8289
3
1.8296
3
1.7758
3
  1.8166
3
1.8344
3
1.7900
9
  1.8228
3
1.7924
3
 
B2PLYP=FULL 1.8722
3
1.8838
3
1.8461
3
1.9132
3
1.8268
3
1.8259
3
1.8185
3
1.8287
3
1.8294
3
1.7732
3
  1.8165
3
1.8339
3
1.7947
3
  1.8220
3
1.7911
3
 
B2PLYP=FULLultrafine         1.8645
1
                         
Configuration interaction CID   1.8630
11
1.8179
11
1.8873
11
1.7918
11
    1.7829
11
                   
CISD   1.8719
11
1.8227
11
1.9001
11
1.7957
11
    1.7870
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
Quadratic configuration interaction QCISD 1.9111
1
1.9068
11
1.8558
11
1.9581
9
1.8236
11
1.8238
11
1.8176
11
1.8171
11
1.8176
11
1.7608
11
  1.8183
5
1.8284
11
1.7726
11
  1.8125
11
1.7695
11
 
QCISD(T)         1.8353
11
      1.8795
1
1.8230
1
  1.8261
5
1.8408
11
1.7855
11
  1.8294
5
1.7878
5
 
QCISD(T)=FULL         1.8738
1
  1.8639
1
          1.8816
1
1.8281
1
  1.8630
1
   
QCISD(TQ)         1.8807
1
              1.8846
1
         
Coupled Cluster CCD 1.9094
1
1.8787
11
1.8328
11
1.9036
11
1.8075
11
1.8077
11
1.8008
11
1.7996
11
1.8000
11
1.7517
11
  1.7997
5
1.8104
11
1.7624
11
  1.7974
11
1.7591
11
 
CCSD         1.8188
11
      1.8641
1
1.8086
1
  1.8124
5
1.8230
11
1.7692
11
1.7598
4
1.8170
5
1.7743
5
1.7551
4
CCSD=FULL         1.8260
5
        1.7963
1
  1.8115
5
1.8364
5
1.7752
5
1.7565
4
1.8142
5
1.7660
5
1.7647
3
CCSD(T)         1.8332
11
      1.8790
1
1.8226
1
  1.8245
5
1.8379
11
1.7837
11
1.7645
9
1.8215
11
1.7761
10
1.8029
5
CCSD(T)=FULL         1.8295
11
            1.8240
5
1.8362
11
1.7797
11
1.7852
3
1.8238
10
1.7613
9
1.8106
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 2.4754
11
  2.4090
11
  2.4702
11
2.2626
11
density functional B1B95 1.9305
1
         
B3LYP 1.9181
11
  1.9160
11
  1.9223
11
1.9111
11
Moller Plesset perturbation MP2 1.9164
11
  1.9129
11
  1.9215
11
1.9097
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.