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Comparison of levels of theory for Br-N


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 1.8278
4
PM3 1.8197
4
PM6 2.0091
4
composite G2 1.9154
5
G3 1.9175
5
G3B3 1.9702
5
G4 1.9896
4
CBS-Q 1.9019
5

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.9112
5
2.1148
5
2.0618
5
2.1519
5
1.9196
5
1.9196
5
1.9124
5
1.9247
5
1.9247
5
1.8723
5
1.9170
5
1.9321
5
1.9066
5
1.9684
2
1.9222
5
1.9050
5
1.9661
2
ROHF   2.4371
2
2.3146
2
2.4911
2
1.9709
2
1.9709
2
1.9598
2
1.9971
2
1.9971
2
  1.8329
1
2.0007
2
1.9705
2
1.9684
2
1.9794
2
1.9669
2
1.9661
2
density functional LSDA 1.9718
5
1.9436
5
1.9436
5
2.0181
5
1.9365
5
1.9365
5
1.9258
5
1.9448
5
1.9448
5
1.8868
5
1.8874
4
1.9463
5
1.9207
5
  1.9337
5
1.9171
5
 
SVWN   1.9623
4
    1.8951
4
1.8951
4
1.8860
4
1.8958
4
1.8958
4
1.8463
4
2.1255
1
1.9009
4
1.8742
4
  1.8916
4
1.8721
4
 
BLYP 2.0184
5
2.0596
5
2.0125
5
2.0866
5
2.0115
5
2.0113
5
2.0012
5
2.0252
5
2.0252
5
1.9648
5
1.9632
4
2.0229
5
2.0014
5
       
B1B95 1.9593
5
1.9462
5
1.9462
5
2.0166
5
1.9385
5
1.9385
5
1.9294
5
1.9456
5
1.9456
5
1.8921
5
1.8863
4
1.9491
5
1.9253
5
  1.9377
5
1.9226
5
 
B3LYP 1.9795
5
2.0180
5
1.9732
5
2.0444
5
1.9691
5
1.9691
5
1.9596
5
1.9773
5
1.9773
5
1.9219
5
1.9684
5
1.9784
5
1.9563
5
1.9725
2
1.9675
5
1.9527
5
1.9696
2
B3LYPultrafine   2.0121
3
    1.9691
5
1.9626
3
1.9542
3
1.9617
3
    1.9546
3
1.9290
4
1.9041
4
  1.9198
4
1.9531
5
 
B3PW91 1.9711
5
2.0038
5
1.9575
5
2.0287
5
1.9511
5
1.9511
5
1.9414
5
1.9579
5
1.9579
5
1.9041
5
1.8984
4
1.9605
5
1.9370
5
       
mPW1PW91 1.9616
5
1.9937
5
1.9483
5
2.0188
5
1.9415
5
1.9415
5
1.9323
5
1.9478
5
1.9478
5
1.8952
5
1.8892
4
1.9512
5
1.9277
5
  1.9400
5
1.9252
5
 
M06-2X 1.9285
4
1.9556
4
1.9320
5
1.9690
4
1.8889
4
1.8889
4
1.8814
4
1.8884
4
1.8884
4
1.8459
4
1.8833
4
1.8943
4
1.8719
4
  1.8876
4
1.8707
4
 
PBEPBE 1.9995
5
2.0344
5
1.9853
5
2.0599
5
1.9801
5
1.9801
5
1.9695
5
1.9911
5
1.9911
5
1.9328
5
1.9309
4
1.9906
5
1.9671
5
  1.9778
5
1.9636
5
 
PBEPBEultrafine   2.0338
3
    1.9355
4
1.9787
3
1.9694
3
1.9834
3
    1.9756
3
1.9415
4
1.9171
4
  1.9312
4
1.9148
4
 
PBE1PBE 1.9443
4
1.9148
4
1.9148
4
1.9800
4
1.9393
5
1.8950
4
1.8871
4
1.8935
4
1.8935
4
1.8490
4
1.8872
4
1.8995
4
1.8753
4
  1.8916
4
1.8740
4
 
HSEh1PBE 1.9466
4
1.9643
4
1.9179
4
1.9842
4
1.8986
4
1.8986
4
1.8906
4
1.8976
4
1.8976
4
1.8520
4
1.8911
4
1.9033
4
1.8791
4
  1.8953
4
1.8776
4
 
TPSSh   2.0140
3
1.9695
3
2.0321
3
2.0111
4
1.9588
3
2.0024
4
1.9595
3
  1.9510
2
1.9525
3
1.9637
3
1.9957
4
  1.9555
3
1.9383
3
 
wB97X-D     1.9438
5
  1.9313
5
  1.9219
5
  1.9363
5
  1.9302
5
1.9219
5
1.9190
5
    1.9171
5
 
B97D3   2.0154
5
    1.9827
5
      1.9880
5
            1.9678
5
 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1.9792
5
2.0611
5
2.0043
5
2.0961
5
2.0055
2
1.9855
5
1.9768
5
2.0023
2
1.9754
5
1.9189
5
1.9681
5
1.9857
5
1.9420
5
1.7593
1
1.9764
5
1.9376
5
1.7560
1
MP2=FULL 1.9791
5
2.0606
5
2.0033
5
2.0935
5
1.9801
5
1.9801
5
1.9709
5
1.9726
5
1.9726
5
1.8965
5
1.9042
4
1.9835
5
1.9349
5
1.7567
1
1.9732
5
1.9225
5
1.7519
1
ROMP2 1.8827
1
1.8738
1
1.8738
1
1.9491
1
1.8123
1
1.8123
1
1.8011
1
1.7986
1
1.7990
1
1.7564
1
1.7965
1
1.8139
1
1.7710
1
  1.8051
1
   
MP3         1.9613
5
  1.9938
4
      1.9156
3
1.9363
3
1.8958
3
       
MP3=FULL         1.9939
4
  1.9862
4
      1.9148
3
1.9340
3
1.8897
3
       
MP4   2.0960
5
    2.0102
5
      2.0022
5
  1.9316
4
1.9502
4
1.9644
5
  1.8140
1
1.7782
1
 
MP4=FULL   2.0349
4
    1.9488
4
      1.9362
4
    1.9470
4
1.8987
4
  1.8117
1
1.7718
1
 
B2PLYP 1.9877
3
2.0287
3
1.9767
3
2.0545
3
1.9665
3
1.9665
3
1.9575
3
1.9592
3
1.9592
3
1.9077
3
1.9526
3
1.9665
3
1.9947
4
  1.9592
3
1.9350
3
 
B2PLYP=FULL 1.9877
3
2.0285
3
1.9763
3
2.0538
3
1.9647
3
1.9647
3
1.9557
3
1.9585
3
1.9585
3
1.9003
3
1.9522
3
1.9657
3
1.9345
3
  1.9583
3
1.9306
3
 
Configuration interaction CID   1.9977
5
1.9503
5
2.0235
5
1.9413
5
    1.9324
5
                 
CISD   2.0104
5
1.9541
5
2.0399
5
1.9434
5
    1.9345
5
                 
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   2.0516
5
1.9893
5
2.0826
5
1.9737
5
1.9737
5
1.9628
5
1.9643
5
1.9643
5
1.9048
5
1.9066
4
1.9754
5
1.9275
5
  1.9600
5
1.9209
5
 
QCISD(T)         1.9943
5
          1.9245
4
1.9969
5
1.9471
5
  1.8284
1
1.7882
1
 
QCISD(T)=FULL         1.9768
3
  1.9661
3
        1.9762
3
1.9244
3
       
QCISD(TQ)         1.9818
3
  1.9720
3
                   
Coupled Cluster CCD   2.0294
5
1.9795
5
2.0558
5
1.9660
5
1.9660
5
1.9567
5
1.9544
5
1.9544
5
1.9000
5
1.8957
4
1.9667
5
1.9213
5
  1.9540
5
1.9159
5
 
CCSD         1.9710
5
          1.9038
4
1.9729
5
1.9250
5
1.7778
1
1.8223
1
1.7833
1
1.7743
1
CCSD=FULL         1.9222
4
          1.9023
4
1.9217
4
1.8716
4
1.7744
1
1.8196
1
1.7757
1
1.7695
1
CCSD(T)         1.9921
5
          1.9225
4
1.9949
5
1.9456
5
1.9567
2
1.9964
2
1.9600
2
1.9497
2
CCSD(T)=FULL         1.9860
5
          1.9210
4
1.9926
5
1.9389
5
1.7773
1
1.9936
2
1.9483
2
1.7727
1
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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 2.3431
5
  2.3886
5
  2.3359
5
2.3308
5
density functional B3LYP 2.0467
5
  2.0468
5
  2.0613
5
2.0430
5
Moller Plesset perturbation MP2 2.0977
5
  2.0957
5
  2.1133
5
2.0913
5
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.