National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 B-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 1.2866
12
PM3 1.2083
2
PM6 1.3565
12
composite G2 1.3818
12
G3 1.3818
12
G3B3 1.3912
12
G4 1.3885
12
CBS-Q 1.3820
12

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 1.3794
12
1.4025
12
1.4025
12
1.3956
12
1.3958
11
1.3814
12
1.3825
12
1.3779
12
1.3782
12
1.3775
12
1.2879
1
1.3796
12
1.3818
12
1.3777
12
1.3757
12
1.3824
12
1.3779
12
1.3760
12
ROHF 1.2478
2
1.2743
2
1.2765
2
1.2715
2
1.2538
3
1.2568
2
1.2581
2
1.2543
2
1.2531
2
1.2534
2
  1.2889
1
1.2583
2
1.2535
2
1.2875
1
1.2594
2
1.2549
2
1.2877
1
density functional LSDA 1.4028
10
1.4146
10
1.4146
10
1.4072
10
1.3993
10
1.3988
10
1.4002
10
1.3947
10
1.3950
10
1.3946
10
  1.2947
2
1.3989
10
1.3943
10
  1.3989
10
1.2938
2
 
SVWN   1.4012
12
    1.3849
12
1.3014
2
1.3857
12
1.2937
2
1.2937
2
1.2989
2
  1.3814
12
1.3035
2
1.2940
2
  1.3013
2
1.2938
2
 
BLYP 1.4101
12
1.4208
12
1.4208
12
1.4142
12
1.3811
12
1.4041
12
1.4060
12
1.4001
12
1.4006
12
1.4001
12
  1.3070
2
1.4038
12
1.3998
12
       
B1B95 1.3903
12
1.4190
11
1.4190
11
1.3980
12
1.4016
11
1.4013
11
1.4025
11
1.3838
12
1.3842
12
1.3979
11
  1.2895
2
1.3877
12
1.3834
12
1.2856
3
1.3878
12
1.3838
12
1.2862
3
B3LYP 1.3964
12
1.4092
12
1.4092
12
1.4033
12
1.4027
11
1.3920
12
1.3936
12
1.3881
12
1.3884
12
1.3882
12
  1.3900
12
1.3927
12
1.3878
12
1.3859
12
1.3923
12
1.3883
12
1.3446
6
B3LYPultrafine   1.3198
2
    1.3925
12
1.2980
2
1.2984
2
1.2913
2
      1.2922
2
1.2996
2
1.2916
2
  1.2979
2
1.3886
12
 
B3PW91 1.3929
12
1.4075
12
1.4075
12
1.4003
12
1.3903
12
1.3899
12
1.3910
12
1.3861
12
1.3865
12
1.3864
12
  1.2917
2
1.3900
12
1.3858
12
       
mPW1PW91 1.3896
12
1.4051
12
1.4051
12
1.3979
12
1.3878
12
1.3874
12
1.3885
12
1.3837
12
1.3840
12
1.3839
12
  1.2888
2
1.3875
12
1.3834
12
  1.2946
2
1.2886
2
 
M06-2X 1.2946
2
1.3088
2
1.3709
12
1.3024
2
1.3875
12
1.2883
2
1.2887
2
1.2821
2
1.2821
2
1.2858
2
  1.2830
2
1.2889
2
1.2837
2
  1.2881
2
1.2834
2
 
PBEPBE 1.4033
12
1.4171
12
1.4171
12
1.4100
12
1.3998
12
1.3994
12
1.4008
12
1.3956
12
1.3959
12
1.3958
12
  1.3060
2
1.3995
12
1.3953
12
1.2999
3
1.3115
2
1.3052
2
1.3007
3
PBEPBEultrafine   1.3333
2
    1.3113
2
1.3115
2
1.3116
2
1.3051
2
      1.3060
2
1.3132
2
1.3052
2
  1.3115
2
1.3052
2
 
PBE1PBE 1.3029
2
1.3178
2
1.3178
2
1.3113
2
1.3881
12
1.2953
2
1.2954
2
1.2893
2
1.2893
2
1.2932
2
  1.2901
2
1.2970
2
1.2899
2
  1.2957
2
1.2899
2
 
HSEh1PBE 1.3034
2
1.4057
12
1.3175
2
1.3113
2
1.3884
12
1.2952
2
1.3892
12
1.2891
2
1.2891
2
1.2930
2
  1.2899
2
1.2970
2
1.3841
12
  1.2956
2
1.2896
2
 
TPSSh   1.3274
2
1.3274
2
1.3204
2
1.3771
12
1.3043
2
1.3776
12
1.2981
2
  1.3748
12
  1.2988
2
1.3060
2
1.3744
12
  1.3046
2
1.2982
2
 
wB97X-D     1.3841
12
  1.3722
12
      1.3697
12
        1.3695
12
    1.3698
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 1.3826
12
1.4131
12
1.4131
12
1.4084
12
1.3776
12
1.3910
12
1.3937
12
1.3760
12
1.3899
12
1.3864
12
  1.3905
12
1.3952
12
1.3887
12
1.3649
5
1.3992
12
1.3697
5
1.2953
4
MP2=FULL 1.3824
12
1.4127
12
1.4127
12
1.4080
12
1.3899
12
1.3892
12
1.3918
12
1.3883
12
1.3885
12
1.3805
12
  1.3213
2
1.3941
12
1.3832
12
1.3612
5
1.4199
10
1.4268
3
1.2926
4
ROMP2 1.2912
2
1.3158
2
1.3158
2
1.3114
2
1.2910
2
1.2912
2
1.2928
2
1.2876
2
1.2876
2
1.2863
2
  1.3292
1
1.2965
2
1.2874
2
  1.2985
2
   
MP3         1.3867
12
  1.3709
12
        1.2895
2
1.2998
2
1.2886
2
       
MP3=FULL         1.3693
12
  1.3711
12
        1.2880
2
1.2991
2
1.2832
2
       
MP4 1.3130
1
1.3805
6
    1.3971
12
      1.3568
6
1.3220
1
  1.3327
2
1.3379
2
1.3089
4
  1.3406
2
1.3306
2
 
MP4=FULL   1.3521
2
    1.3293
2
      1.3314
2
      1.3372
2
1.3252
2
  1.3395
2
1.3240
2
 
B2PLYP 1.3191
2
1.3373
2
1.3373
2
1.3315
2
1.3969
12
1.3110
2
1.3119
2
1.3065
2
1.3065
2
1.3079
2
  1.3071
2
1.3149
2
1.3765
12
  1.3141
2
1.3066
2
 
B2PLYP=FULL 1.3191
2
1.3373
2
1.3373
2
1.3314
2
1.3105
2
1.3105
2
1.3114
2
1.3061
2
1.3061
2
1.3063
2
  1.3066
2
1.3146
2
1.3046
2
  1.3137
2
1.3043
2
 
Configuration interaction CID 1.3103
1
1.4089
12
1.4089
12
1.4038
12
1.3856
12
  1.3122
1
1.3824
12
1.3068
1
1.3061
1
    1.3153
1
1.3060
1
       
CISD 1.3418
1
1.4153
12
1.4153
12
1.4101
12
1.3890
12
  1.3181
1
1.3857
12
1.3144
1
1.3130
1
    1.3237
1
1.3124
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD 1.3672
1
1.4272
12
1.4272
12
1.4215
12
1.3986
12
1.3980
12
1.4000
12
1.3967
11
1.2880
3
1.3074
4
  1.2914
2
1.4031
12
1.3075
4
  1.3021
2
1.2908
2
 
QCISD(T) 1.3651
1
      1.3109
5
      1.3410
1
1.3386
1
  1.3162
2
1.3458
4
1.3295
4
  1.3467
4
1.3304
4
 
QCISD(T)=FULL         1.3177
2
  1.3191
2
          1.3261
2
1.3061
2
1.3011
2
1.3260
2
1.3042
2
1.3016
2
QCISD(TQ)         1.3323
2
  1.3337
2
          1.3403
2
1.3250
2
1.3181
2
1.3415
2
1.3257
2
1.3185
2
QCISD(TQ)=FULL         1.3308
2
  1.3321
2
          1.3396
2
1.3190
2
1.3138
2
1.3402
2
1.3172
2
1.3255
1
Coupled Cluster CCD 1.3114
1
1.4140
12
1.4140
12
1.4093
12
1.3908
12
1.3902
12
1.3924
12
1.3881
12
1.2956
4
1.2929
4
  1.3082
2
1.3947
12
1.2929
4
  1.3055
4
1.2935
4
 
CCSD         1.3009
3
      1.3257
1
1.3243
1
  1.3041
2
1.3146
2
1.3014
2
1.2953
2
1.3150
2
1.3019
2
1.2958
2
CCSD=FULL         1.3065
2
            1.3024
2
1.3138
2
1.2954
2
1.2910
2
1.3133
2
1.2935
2
1.2913
2
CCSD(T) 1.3546
1
      1.3052
5
      1.3358
1
1.3341
1
1.3307
1
1.3053
2
1.3120
5
1.2999
5
1.3080
4
1.3130
5
1.3009
5
1.3089
4
CCSD(T)=FULL         1.3169
4
            1.3037
2
1.3087
3
1.2923
3
1.3039
4
1.3093
3
1.2912
3
1.3046
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

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 1.4044
12
1.3923
12
1.4031
12
1.3869
12
1.4041
12
1.4039
12
density functional B1B95 1.3590
1
1.3377
1
       
B3LYP 1.4163
12
1.4067
12
1.4123
12
1.4012
12
1.4090
12
1.4092
12
Moller Plesset perturbation MP2 1.4224
12
1.4027
12
1.4133
12
1.3960
12
1.4157
12
1.4151
12
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.