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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 1.3293
12
PM3 1.3276
4
PM6 1.3683
14
composite G2 1.4113
12
G3 1.4113
12
G3B3 1.4198
12
G4 1.4010
14
CBS-Q 1.4120
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1.4180
12
1.4246
12
1.4246
12
1.4159
12
1.4054
13
1.4096
12
1.4092
12
1.4067
12
1.4067
12
1.4070
12
1.2536
2
1.3902
14
1.3765
14
1.4082
12
1.4065
12
1.3789
11
1.4074
12
1.4064
12
1.3792
11
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 1.4367
12
1.4203
12
1.4203
12
1.4124
12
1.4080
12
1.4074
12
1.4072
12
1.4026
12
1.4029
12
1.4036
12
1.2347
1
1.3681
4
1.2351
1
1.4064
12
1.4021
12
  1.4043
12
1.3662
4
 
BLYP 1.4732
12
1.4441
12
1.4441
12
1.4362
12
1.3975
14
1.4326
12
1.4317
12
1.4286
12
1.4291
12
1.4295
12
1.2425
1
1.3953
4
1.2425
1
1.4302
12
1.4278
12
  1.4664
2
1.4803
2
 
B1B95 1.4404
12
1.4425
11
1.4425
11
1.4183
12
1.4302
11
1.4299
11
1.4289
11
1.4097
12
1.4100
12
1.4267
11
1.2307
1
1.3721
4
1.2308
1
1.4119
12
1.4092
12
1.2594
1
1.3885
11
1.4250
11
1.2596
1
B3LYP 1.4519
12
1.4323
12
1.4323
12
1.4242
12
1.4204
12
1.4197
12
1.4191
12
1.4159
12
1.4162
12
1.4166
12
1.2331
1
1.4007
14
1.3861
14
1.4176
12
1.4152
12
1.3876
11
1.4157
12
1.4149
12
1.3401
5
B3LYPultrafine   1.3947
4
    1.4204
12
1.3860
4
1.3802
4
1.3793
4
  1.2343
1
1.2331
1
1.3786
4
1.2332
1
1.3821
4
1.3790
4
  1.3740
4
1.3991
14
 
B3PW91 1.4452
12
1.4298
12
1.4298
12
1.4214
12
1.4173
12
1.4167
12
1.4159
12
1.4128
12
1.4131
12
1.4137
12
1.2334
1
1.3760
4
1.2335
1
1.4150
12
1.4123
12
  1.4469
2
1.4581
2
 
mPW1PW91 1.4397
12
1.4272
12
1.4272
12
1.4187
12
1.4145
12
1.4139
12
1.4132
12
1.4101
12
1.4104
12
1.4108
12
1.2317
1
1.3724
4
1.2318
1
1.4122
12
1.4097
12
  1.3687
4
1.3712
4
 
M06-2X 1.4374
4
1.3826
4
1.4102
14
1.3739
4
1.3987
14
1.3763
4
1.3723
4
1.3694
4
1.3693
4
1.3749
4
1.2309
1
1.3691
4
1.2308
1
1.3720
4
1.3698
4
  1.3665
4
1.3684
4
 
PBEPBE 1.4603
12
1.4386
12
1.4386
12
1.4305
12
1.4266
12
1.4260
12
1.4252
12
1.4219
12
1.4223
12
1.4229
12
1.2429
1
1.3885
4
1.3918
14
1.4241
12
1.4213
12
1.2734
1
1.3842
4
1.3868
4
1.2737
1
PBEPBEultrafine   1.4046
4
    1.3968
4
1.3963
4
1.3901
4
1.3890
4
  1.2443
1
1.2429
1
1.3885
4
1.2429
1
1.3926
4
1.3887
4
  1.3842
4
1.3868
4
 
PBE1PBE 1.4585
4
1.3890
4
1.3890
4
1.3792
4
1.3989
14
1.3794
4
1.3739
4
1.3723
4
1.3722
4
1.3779
4
1.2326
1
1.3724
4
1.2327
1
1.3755
4
1.3728
4
  1.3689
4
1.3714
4
 
HSEh1PBE 1.4605
4
1.4136
14
1.3893
4
1.3795
4
1.3992
14
1.3793
4
1.3983
14
1.3727
4
1.3726
4
1.3784
4
1.2323
1
1.3728
4
1.2324
1
1.3759
4
1.3944
14
  1.3691
4
1.3717
4
 
TPSSh 1.6604
2
1.3994
4
1.3994
4
1.3891
4
1.3909
14
1.3887
4
1.3897
14
1.3819
4
1.4651
2
1.3889
14
1.2358
1
1.3815
4
1.2358
1
1.3855
4
1.3873
14
1.2346
1
1.3780
4
1.3799
4
1.2350
1
wB97X-D 1.6245
2
1.4641
2
1.3956
14
1.4490
2
1.3857
14
1.4656
2
1.3845
14
1.4578
2
1.3823
14
1.4670
2
1.2317
1
1.3827
14
1.2319
1
1.3849
14
1.3824
14
1.2306
1
1.4443
2
1.3821
14
1.2309
1
B97D3 1.6981
2
1.4052
14
1.4869
2
1.4737
2
1.4100
14
1.4958
2
1.4021
14
1.4865
2
1.4008
14
1.4986
2
1.3998
14
1.4849
2
1.2420
1
1.4848
2
1.4006
14
1.2407
1
1.4681
2
1.4246
13
1.2412
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1.4408
12
1.4440
12
1.4440
12
1.4377
12
1.3899
14
1.4218
12
1.4227
12
1.3883
14
1.4214
12
1.4179
12
1.2427
1
1.4007
14
1.3892
14
1.4260
12
1.4197
12
1.3804
4
1.4274
12
1.4424
5
1.2926
3
MP2=FULL 1.4405
12
1.4435
12
1.4435
12
1.4374
12
1.4203
12
1.4197
12
1.4206
12
1.4189
12
1.4196
12
1.4113
12
1.2397
1
1.3909
4
1.2398
1
1.4247
12
1.4136
12
1.3761
4
1.4251
12
1.4368
5
1.2893
3
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         1.4153
12
  1.3822
14
      1.2322
1
1.3726
4
1.2329
1
1.3802
4
1.3720
4
       
MP3=FULL   1.4711
2
1.4711
2
1.4573
2
1.3814
14
1.4553
2
1.3820
14
1.4518
2
1.4549
2
1.4516
2
1.2295
1
1.3711
4
1.2294
1
1.3790
4
1.3659
4
  1.4467
2
1.4460
2
 
MP4 1.3130
1
1.4391
6
    1.4259
12
      1.4167
6
1.3220
1
1.2456
1
1.3989
4
1.2464
1
1.4046
4
1.3609
6
  1.3987
4
1.3952
4
 
MP4=FULL   1.4184
4
    1.3964
4
      1.3985
4
  1.2427
1
  1.2427
1
1.4034
4
1.3911
4
  1.3968
4
1.3886
4
 
B2PLYP 1.4771
4
1.4047
4
1.4047
4
1.3949
4
1.4072
14
1.3898
4
1.3848
4
1.3850
4
1.3854
4
1.3890
4
1.2369
1
1.3846
4
1.2372
1
1.3893
4
1.3889
14
  1.3819
4
1.3830
4
 
B2PLYP=FULL 1.4770
4
1.4046
4
1.4046
4
1.3948
4
1.3895
4
1.3893
4
1.3842
4
1.3845
4
1.3848
4
1.3871
4
1.2361
1
1.3842
4
1.2361
1
1.3889
4
1.3829
4
  1.3813
4
1.3810
4
 
B2PLYP=FULLultrafine 1.6350
2
1.4720
2
1.4720
2
1.4581
2
1.4685
2
1.4680
2
1.4571
2
1.4629
2
1.4636
2
1.4679
2
1.2361
1
1.4617
2
1.2361
1
1.4632
2
1.4612
2
  1.4489
2
1.4577
2
 
Configuration interaction CID 1.3103
1
1.4353
12
1.4353
12
1.4286
12
1.4136
12
  1.3122
1
1.4108
12
1.3068
1
1.3061
1
1.2292
1
  1.2299
1
1.2779
2
1.2683
2
       
CISD 1.3418
1
1.4372
12
1.4372
12
1.4303
12
1.4147
12
  1.3181
1
1.4119
12
1.3144
1
1.3130
1
1.2307
1
  1.2314
1
1.2831
2
1.2723
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD 1.3672
1
1.4431
12
1.4431
12
1.4361
12
1.4196
12
1.4192
12
1.4193
12
1.4168
12
1.3766
4
1.3769
4
1.2375
1
1.3758
4
1.2384
1
1.4236
12
1.3747
4
  1.3771
4
1.3729
4
 
QCISD(T) 1.3651
1
      1.3637
5
    1.4631
2
1.3410
1
1.3386
1
1.2424
1
1.3900
4
1.2432
1
1.3982
4
1.3876
4
  1.3920
4
1.3862
4
 
QCISD(T)=FULL         1.3898
4
  1.3868
4
      1.2396
1
  1.2396
1
1.3968
4
1.3809
4
1.2799
3
1.3897
4
1.3784
4
1.2804
3
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
1.4411
12
1.4411
12
1.4351
12
1.4191
12
1.4188
12
1.4194
12
1.4169
12
1.3835
4
1.3820
4
1.2339
1
1.3826
4
1.2346
1
1.4231
12
1.3806
4
  1.3843
4
1.3793
4
 
CCSD         1.3839
4
      1.3257
1
1.4154
3
1.2360
1
1.3816
4
1.2367
1
1.3894
4
1.3797
4
1.2748
3
1.3832
4
1.3781
4
1.2754
3
CCSD=FULL         1.3822
4
        1.4543
2
1.2332
1
1.3799
4
1.2332
1
1.3881
4
1.3731
4
1.2711
3
1.3811
4
1.3707
4
1.2714
3
CCSD(T) 1.3546
1
      1.3590
5
1.4645
2
1.4560
2
1.4623
2
1.4222
3
1.4209
3
1.2861
2
1.3843
4
1.2424
1
1.3648
5
1.3556
5
1.2791
3
1.3601
5
1.3548
5
1.2798
3
CCSD(T)=FULL         1.3842
4
          1.2388
1
1.3827
4
1.2388
1
1.3907
4
1.3767
4
1.2755
3
1.3668
5
1.2783
4
1.2759
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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         1.4236
12
1.4192
12
1.4196
12
1.4138
12
1.4197
12
1.4195
12
density functional B1B95         1.3590
1
1.3377
1
       
B3LYP         1.4363
12
1.4335
12
1.4316
12
1.4278
12
1.4277
12
1.4279
12
wB97X-D         1.4570
2
1.4744
2
1.4489
2
1.4653
2
1.4470
2
1.4473
2
Moller Plesset perturbation MP2         1.4507
12
1.4330
12
1.4412
12
1.4260
12
1.4442
12
1.4435
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.