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Comparison of levels of theory for H-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 1.4902
2
PM3 1.5563
2
PM6 1.6148
5
composite G2 1.4229
3
G3 1.4142
2
G3B3 1.7823
5
G4 1.7736
5
CBS-Q 1.4070
2

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 1.4551
2
1.4444
3
1.4294
3
1.4256
3
1.7939
5
1.4142
3
1.4156
3
1.4281
3
1.4305
2
1.4130
3
1.4074
1
1.9017
5
1.6404
5
1.4266
3
1.4231
3
1.4222
3
1.4280
3
1.4233
3
1.4222
3
density functional LSDA 1.4735
3
1.4629
1
1.4558
3
1.4635
3
1.4598
3
1.4412
3
1.4435
3
1.4579
3
1.4514
3
1.4384
3
  1.4599
2
  1.4572
3
1.4496
3
  1.4576
3
1.4602
2
 
BLYP 1.4976
2
1.4877
3
1.4626
3
1.4687
3
1.6630
5
1.4470
3
1.4494
3
1.4639
3
1.4662
2
1.4444
3
  1.4639
2
  1.4640
3
1.4545
3
  1.4632
3
1.4637
2
 
B1B95 1.4651
3
  1.4416
3
1.4439
3
1.4447
3
1.4383
3
1.4282
3
1.4426
3
1.4366
3
1.4249
3
  1.4432
2
  1.4415
3
1.4350
3
  1.4416
3
1.4351
3
 
B3LYP 1.4690
3
1.4716
3
1.4498
3
1.4531
3
1.4534
3
1.4346
3
1.4364
3
1.4504
3
1.4530
2
1.4322
3
  1.6219
5
1.6326
5
1.4503
3
1.4423
3
1.4416
3
1.4501
3
1.4423
3
1.4416
3
B3LYPultrafine   1.4788
2
    1.4609
2
1.4433
2
1.4451
2
1.4576
2
      1.4510
2
  1.4590
2
1.4512
2
  1.4592
2
1.7741
5
 
B3PW91 1.4836
2
1.4685
3
1.4461
3
1.4480
3
1.4486
3
1.4299
3
1.4319
3
1.4466
3
1.4494
2
1.4283
3
  1.4479
2
  1.4454
3
1.4395
3
  1.4462
3
1.4400
3
 
mPW1PW91 1.4698
3
1.4648
3
1.4434
3
1.4444
3
1.4457
3
1.4272
3
1.4289
3
1.4437
3
1.4466
2
1.4257
3
  1.4453
2
  1.4424
3
1.4371
3
  1.4433
3
1.4462
2
 
M06-2X 1.4700
2
1.4781
2
1.6288
5
1.4519
2
1.6439
5
1.4376
2
1.4391
2
1.4508
2
1.4472
2
1.4282
3
  1.4469
2
  1.4511
2
1.4382
3
  1.4528
2
1.4384
3
 
PBEPBE 1.4949
2
1.4841
3
1.4581
3
1.4627
3
1.4606
3
1.4415
3
1.4437
3
1.4594
3
1.4621
2
1.4394
3
1.4323
1
1.4604
2
1.6374
5
1.4578
3
1.4512
3
  1.4581
3
1.4513
3
 
PBEPBEultrafine   1.4913
2
    1.4605
3
1.4507
2
1.4526
2
1.4667
2
      1.4602
2
  1.4667
2
1.4605
2
  1.4674
2
1.4606
2
 
PBE1PBE 1.4805
2
  1.4522
2
1.4518
2
1.6303
5
1.4543
2
1.4385
2
1.4522
2
1.4479
2
1.4359
2
  1.4466
2
  1.4520
2
1.4472
2
  1.4533
2
1.4474
2
 
HSEh1PBE 1.4804
2
1.6527
5
1.4532
2
1.4532
2
1.6323
5
1.4376
2
1.6217
5
1.4530
2
1.4486
2
1.4366
2
  1.4473
2
  1.4529
2
1.6099
5
  1.4542
2
1.4481
2
 
TPSSh 1.4833
2
1.4737
2
1.4520
2
1.4516
2
1.6424
5
1.4371
2
1.6291
5
1.4531
2
1.4490
2
1.6221
5
  1.4477
2
  1.4538
2
1.6316
5
1.4474
2
1.4552
2
1.4483
2
1.4475
2
wB97X-D 1.4781
2
1.4693
2
1.6356
5
1.4473
2
1.6400
5
1.4345
2
1.6281
5
1.4486
2
1.6292
5
1.4343
2
  1.6290
5
  1.6336
5
1.6294
5
1.4440
2
1.4513
2
1.6268
5
1.4440
2
B97D3   1.7886
3
    1.7767
3
  1.7569
3
  1.7598
3
  1.6360
5
      1.7590
3
    1.6941
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
Moller Plesset perturbation MP2 1.4701
2
1.4631
3
1.4445
3
1.4445
3
1.6657
5
1.4218
3
1.4237
3
1.6554
5
1.4363
2
1.4205
3
  1.6753
5
1.6249
5
1.4342
3
1.4224
3
1.4210
3
1.4368
3
1.4226
3
1.4204
3
MP2=FULL 1.4701
2
1.4632
3
1.4445
3
1.4438
3
1.4524
3
1.4201
3
1.4220
3
1.4422
3
1.4341
2
1.4119
3
  1.4330
2
  1.4331
3
1.4173
3
1.4171
3
1.4352
3
1.4145
3
1.4246
2
MP3         1.4547
3
  1.6338
5
        1.4328
2
  1.4434
2
1.4330
2
       
MP3=FULL   1.4744
2
1.4551
2
1.4521
2
1.6664
5
1.4289
2
1.6384
5
1.4531
2
1.4351
2
1.4236
2
  1.4336
2
  1.4422
2
1.4289
2
  1.4446
2
1.4268
2
 
MP4   1.4730
3
    1.4567
3
      1.4389
2
    1.4347
2
  1.4450
2
1.6047
5
  1.4480
2
1.4357
2
 
MP4=FULL   1.4787
2
    1.4631
2
      1.4371
2
        1.4434
2
1.4304
2
  1.4462
2
1.4287
2
 
B2PLYP 1.4771
2
1.4734
2
1.4532
2
1.4531
2
1.6500
5
1.4365
2
1.4382
2
1.4525
2
1.4451
2
1.4261
3
  1.4426
2
  1.4509
2
1.6281
5
  1.4523
2
1.4346
3
 
B2PLYP=FULL 1.4771
2
1.4735
2
1.4532
2
1.4529
2
1.4576
2
1.4360
2
1.4377
2
1.4523
2
1.4444
2
1.4329
2
  1.4429
2
  1.4505
2
1.4413
2
  1.4518
2
1.4408
2
 
B2PLYP=FULLultrafine 1.4768
2
1.4729
2
1.4531
2
1.4529
2
1.4575
2
1.4362
2
1.4379
2
1.4524
2
1.4445
2
1.4332
2
  1.4429
2
  1.4506
2
1.4414
2
  1.4518
2
1.4409
2
 
Configuration interaction CID   1.4710
3
1.4465
3
1.4507
3
1.4531
3
    1.4459
3
                     
CISD   1.4733
3
1.4472
3
1.4526
3
1.4538
3
    1.4466
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
Quadratic configuration interaction QCISD   1.4763
3
1.4508
3
1.4553
3
1.4592
3
1.4253
3
1.4272
3
1.4504
3
1.4395
2
1.4244
3
  1.4354
2
  1.4381
3
1.4267
3
  1.4483
2
1.4267
3
 
QCISD(T)         1.4586
3
    1.4589
2
      1.4366
2
  1.4468
2
1.4363
2
  1.4496
2
1.4370
2
 
QCISD(T)=FULL         1.4650
2
  1.4338
2
            1.4452
2
1.4319
2
1.4319
2
1.4477
2
1.4301
2
1.4311
2
QCISD(TQ)         1.4658
2
  1.4355
2
            1.4472
2
1.4366
2
1.4358
2
1.4499
2
1.4372
2
 
QCISD(TQ)=FULL         1.4654
2
  1.4340
2
            1.4459
2
1.4324
2
  1.4480
2
   
Coupled Cluster CCD   1.4735
3
1.4499
3
1.4528
3
1.4582
3
1.4242
3
1.4260
3
1.4495
3
1.4384
2
1.4239
3
  1.4342
2
  1.4370
3
1.4340
2
  1.4472
2
1.4341
2
 
CCSD         1.4592
3
        1.4244
3
  1.4354
2
  1.4457
2
1.4267
3
1.4332
2
1.4483
2
1.4267
3
1.4327
2
CCSD=FULL         1.4587
3
        1.4161
3
  1.4360
2
  1.4444
2
1.4221
3
1.4295
2
1.4465
2
1.4193
3
1.4287
2
CCSD(T)         1.4586
3
1.4338
2
  1.4589
2
    1.4226
1
1.4366
2
  1.4393
3
1.4285
3
1.4355
2
1.4418
3
1.4290
3
1.4351
2
CCSD(T)=FULL         1.4581
3
            1.4375
2
  1.4379
3
1.4245
3
1.4320
2
1.4401
3
1.4220
3
1.4315
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

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         1.4427
3
  1.4471
3
  1.4475
3
1.4384
3
density functional B1B95         1.4575
1
         
B3LYP         1.4740
3
  1.4769
3
  1.4753
3
1.4677
3
wB97X-D         1.4689
2
  1.4737
2
  1.4699
2
1.4626
2
Moller Plesset perturbation MP2         1.4637
3
  1.4679
3
  1.4649
3
1.4581
3
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.