National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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VCost comparisons
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.G.1.a.

Comparison of levels of theory for N-B


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 1.3467
11
PM3 1.3638
3
PM6 1.3807
13
composite G2 1.4284
11
G3 1.4284
11
G3B3 1.4362
11
G4 1.4138
13
CBS-Q 1.4290
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 1.4382
11
1.4420
11
1.4420
11
1.4329
11
1.4206
12
1.4265
11
1.4259
11
1.4236
11
1.4236
11
1.4241
11
1.2879
1
1.4032
13
1.4248
11
1.4234
11
1.3950
10
1.4240
11
1.4233
11
1.3952
10
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 1.4555
11
1.4358
11
1.4358
11
1.4276
11
1.4231
11
1.4225
11
1.4221
11
1.4177
11
1.4181
11
1.4187
11
  1.4117
3
1.4212
11
1.4173
11
  1.4191
11
1.4096
3
 
SVWN   1.4201
13
    1.4061
13
1.4206
3
1.4053
13
1.4118
3
1.4119
3
1.4193
3
  1.3814
12
1.4170
3
1.4118
3
  1.4080
3
1.4096
3
 
BLYP 1.4947
11
1.4612
11
1.4612
11
1.4529
11
1.4090
13
1.4494
11
1.4482
11
1.4455
11
1.4460
11
1.4464
11
  1.4456
3
1.4465
11
1.4446
11
  1.6842
1
1.7171
1
 
B1B95 1.4603
11
1.4622
10
1.4622
10
1.4345
11
1.4495
10
1.4493
10
1.4480
10
1.4258
11
1.4262
11
1.4462
10
  1.4186
3
1.4277
11
1.4253
11
1.2594
1
1.4037
10
1.4250
11
1.2596
1
B3LYP 1.4725
11
1.4491
11
1.4491
11
1.4406
11
1.4369
11
1.4361
11
1.4353
11
1.4323
11
1.4327
11
1.4331
11
  1.4134
13
1.4336
11
1.4318
11
1.4032
10
1.4318
11
1.4313
11
1.3670
4
B3LYPultrafine   1.4438
3
    1.4369
11
1.4351
3
1.4266
3
1.4276
3
      1.4264
3
1.4293
3
1.4275
3
  1.4190
3
1.4118
13
 
B3PW91 1.4653
11
1.4464
11
1.4464
11
1.4376
11
1.4335
11
1.4328
11
1.4318
11
1.4289
11
1.4293
11
1.4299
11
  1.4228
3
1.4308
11
1.4285
11
  1.6542
1
1.6818
1
 
mPW1PW91 1.4596
11
1.4436
11
1.4436
11
1.4348
11
1.4306
11
1.4299
11
1.4291
11
1.4262
11
1.4265
11
1.4270
11
  1.4186
3
1.4279
11
1.4258
11
  1.4124
3
1.4174
3
 
M06-2X 1.5110
3
1.4289
3
1.3938
13
1.4186
3
1.4112
13
1.4230
3
1.4172
3
1.4150
3
1.4150
3
1.4227
3
  1.4145
3
1.4168
3
1.4159
3
  1.4098
3
1.4139
3
 
PBEPBE 1.4807
11
1.4551
11
1.4551
11
1.4467
11
1.4427
11
1.4421
11
1.4411
11
1.4380
11
1.4385
11
1.4391
11
  1.4363
3
1.4399
11
1.4375
11
1.2734
1
1.4293
3
1.4344
3
1.2737
1
PBEPBEultrafine   1.4536
3
    1.4461
3
1.4455
3
1.4367
3
1.4372
3
      1.4363
3
1.4400
3
1.4371
3
  1.4293
3
1.4343
3
 
PBE1PBE 1.5375
3
1.4363
3
1.4363
3
1.4248
3
1.4113
13
1.4265
3
1.4186
3
1.4182
3
1.4181
3
1.4259
3
  1.4183
3
1.4207
3
1.4193
3
  1.4123
3
1.4172
3
 
HSEh1PBE 1.5401
3
1.4264
13
1.4367
3
1.4253
3
1.4117
13
1.4263
3
1.4105
13
1.4189
3
1.4188
3
1.4267
3
  1.4188
3
1.4213
3
1.4069
13
  1.4127
3
1.4178
3
 
TPSSh 2.0947
1
1.4488
3
1.4488
3
1.4367
3
1.4024
13
1.4376
3
1.4009
13
1.4299
3
1.6926
1
1.4006
13
  1.4293
3
1.4329
3
1.3989
13
  1.4233
3
1.4276
3
 
wB97X-D 2.0269
1
1.6823
1
1.4071
13
1.6563
1
1.3971
13
1.6936
1
1.3957
13
1.6821
1
1.3937
13
1.7008
1
  1.3942
13
1.3961
13
1.3939
13
  1.6507
1
1.3936
13
 
B97D3 2.1613
1
1.4166
13
1.7168
1
1.6951
1
1.4224
13
1.7437
1
1.7107
1
1.7290
1
1.4129
13
1.7541
1
  1.7255
1
1.7202
1
1.7312
1
  1.6878
1
1.4121
13
 
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 1.4601
11
1.4606
11
1.4606
11
1.4541
11
1.4009
13
1.4376
11
1.4384
11
1.3994
13
1.4374
11
1.4339
11
  1.4127
13
1.4417
11
1.4357
11
1.4268
3
1.4431
11
1.4915
4
1.3179
2
MP2=FULL 1.4598
11
1.4601
11
1.4601
11
1.4537
11
1.4361
11
1.4355
11
1.4363
11
1.4348
11
1.4356
11
1.4274
11
  1.4401
3
1.4404
11
1.4294
11
1.4221
3
1.4408
11
1.4857
4
1.3146
2
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         1.4314
11
  1.3931
13
        1.4187
3
1.4260
3
1.4182
3
       
MP3=FULL   1.6926
1
1.6926
1
1.6685
1
1.3926
13
1.6741
1
1.3930
13
1.6702
1
1.6761
1
1.6783
1
  1.4172
3
1.4246
3
1.4115
3
  1.6509
1
1.6614
1
 
MP4 1.3130
1
1.4733
5
    1.4419
11
      1.4502
5
1.3220
1
  1.4491
3
1.4537
3
1.3836
5
  1.4456
3
1.4441
3
 
MP4=FULL   1.4686
3
    1.4454
3
      1.4487
3
      1.4524
3
1.4408
3
  1.4439
3
1.4368
3
 
B2PLYP 1.5610
3
1.4553
3
1.4553
3
1.4437
3
1.4199
13
1.4390
3
1.4315
3
1.4339
3
1.4344
3
1.4395
3
  1.4332
3
1.4373
3
1.4006
13
  1.4277
3
1.4312
3
 
B2PLYP=FULL 1.5608
3
1.4552
3
1.4552
3
1.4436
3
1.4388
3
1.4384
3
1.4310
3
1.4332
3
1.4337
3
1.4377
3
  1.4327
3
1.4369
3
1.4318
3
  1.4271
3
1.4289
3
 
B2PLYP=FULLultrafine 2.0443
1
1.6914
1
1.6914
1
1.6678
1
1.6953
1
1.6941
1
1.6704
1
1.6875
1
1.6890
1
1.7006
1
  1.6849
1
1.6814
1
1.6861
1
  1.6537
1
1.6780
1
 
Configuration interaction CID 1.3103
1
1.4523
11
1.4523
11
1.4452
11
1.4298
11
  1.3122
1
1.4270
11
1.3068
1
1.3061
1
    1.3153
1
1.3060
1
       
CISD 1.3418
1
1.4540
11
1.4540
11
1.4468
11
1.4308
11
  1.3181
1
1.4280
11
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
1.4598
11
1.4598
11
1.4524
11
1.4355
11
1.4350
11
1.4350
11
1.4327
11
1.4216
3
1.4232
3
  1.4207
3
1.4393
11
1.4199
3
  1.4193
3
1.4172
3
 
QCISD(T) 1.3651
1
      1.3926
4
    1.6802
1
1.3410
1
1.3386
1
  1.4382
3
1.4462
3
1.4355
3
  1.4376
3
1.4331
3
 
QCISD(T)=FULL         1.4375
3
  1.4327
3
          1.4446
3
1.4282
3
1.3011
2
1.4353
3
1.4244
3
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
1.4581
11
1.4581
11
1.4519
11
1.4354
11
1.4350
11
1.4355
11
1.4333
11
1.4323
3
1.4314
3
  1.4314
3
1.4393
11
1.4290
3
  1.4303
3
1.4268
3
 
CCSD         1.4312
3
      1.3257
1
1.5051
2
  1.4290
3
1.4365
3
1.4271
3
1.2953
2
1.4280
3
1.4246
3
1.2958
2
CCSD=FULL         1.4294
3
        1.6801
1
  1.4273
3
1.4351
3
1.4200
3
1.2910
2
1.4259
3
1.4163
3
1.2913
2
CCSD(T) 1.3546
1
      1.3870
4
1.6812
1
1.6619
1
1.6797
1
1.5107
2
1.5109
2
1.3307
1
1.4308
3
1.3926
4
1.3837
4
1.2989
2
1.3866
4
1.3823
4
1.2995
2
CCSD(T)=FULL         1.4303
3
            1.4291
3
1.4367
3
1.4229
3
1.2949
2
1.3955
4
1.2912
3
1.2953
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 1.4400
11
1.4360
11
1.4363
11
1.4308
11
1.4361
11
1.4358
11
density functional B1B95 1.3590
1
1.3377
1
       
B3LYP 1.4524
11
1.4499
11
1.4479
11
1.4444
11
1.4435
11
1.4437
11
wB97X-D 1.6569
1
1.6976
1
1.6478
1
1.6871
1
1.6419
1
1.6426
1
Moller Plesset perturbation MP2 1.4666
11
1.4487
11
1.4572
11
1.4418
11
1.4599
11
1.4593
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.