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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for O-Be


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 1.6117
5
PM3 1.4058
6
PM6 1.4384
7
composite G2 1.3940
6
G3 1.3940
6
G3B3 1.4080
7
G4 1.4015
7
CBS-Q 1.3978
6

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 1.3734
6
1.4199
7
1.4246
6
1.4314
6
1.3914
7
1.3910
7
1.3929
6
1.3871
7
1.3867
6
1.3858
7
1.3401
2
1.4002
7
1.4021
7
1.3828
6
1.3488
4
1.4050
6
1.3865
6
1.3498
4
ROHF 1.3507
2
1.4000
4
1.4000
4
1.4108
3
1.3819
4
1.3825
3
1.3794
4
1.3764
3
1.3694
2
1.3686
2
  1.4178
1
1.3902
4
1.3700
2
1.3669
2
1.3919
2
1.3710
2
1.3681
2
density functional LSDA 1.3998
7
1.4302
7
1.4303
7
1.4344
7
1.4035
7
1.4038
7
1.4061
7
1.3986
7
1.3984
7
1.3971
7
  1.4270
5
1.4141
7
1.3986
7
1.3852
2
1.4158
7
1.4013
6
1.3861
2
SVWN   1.4303
7
    1.4035
7
1.4140
5
1.4061
7
1.4107
5
1.4109
5
1.4086
5
  1.3883
4
1.4210
6
1.4092
5
  1.4253
5
1.4094
5
 
BLYP 1.4261
6
1.4477
6
1.4414
7
1.4543
6
1.4092
7
1.4202
7
1.4242
7
1.4149
7
1.4171
6
1.4145
6
  1.4426
5
1.4276
7
1.4165
6
  1.4488
3
1.4506
3
 
B1B95 1.3937
7
1.4294
7
1.4294
7
1.4353
7
1.4047
7
1.4051
7
1.4074
5
1.4004
7
1.4045
6
1.4032
6
  1.4243
5
1.4229
5
1.4030
6
1.3856
2
1.4186
7
1.4165
4
1.4151
1
B3LYP 1.4078
6
1.4300
7
1.4358
6
1.4358
7
1.4141
6
1.4066
7
1.4098
7
1.4016
7
1.4033
6
1.4003
7
1.3200
1
1.4195
6
1.4152
7
1.4027
6
1.3666
4
1.4206
6
1.4038
6
1.3677
4
B3LYPultrafine   1.4684
3
    1.4069
6
1.4409
3
1.4461
3
1.4392
3
      1.4537
3
1.4226
6
1.4090
6
  1.4290
5
1.4021
7
 
B3PW91 1.4085
6
1.4382
6
1.4325
7
1.4381
7
1.4075
7
1.4073
7
1.4101
7
1.4032
7
1.4045
6
1.4020
7
  1.4277
5
1.4301
6
1.4188
5
  1.4319
4
1.4681
2
 
mPW1PW91 1.4045
6
1.4300
7
1.4358
6
1.4416
6
1.4049
7
1.4047
7
1.4075
7
1.4003
7
1.4017
6
1.3995
6
  1.4248
5
1.4146
7
1.4001
6
  1.4274
5
1.4090
5
 
M06-2X 1.4103
5
1.4400
5
1.4064
7
1.4468
5
1.4020
7
1.4111
5
1.4146
5
1.4081
5
1.4082
5
1.4067
5
  1.4213
5
1.4182
6
1.4067
5
  1.4239
5
1.4070
5
 
PBEPBE 1.4250
6
1.4492
6
1.4492
6
1.4555
6
1.4200
6
1.4199
6
1.4244
6
1.4165
6
1.4166
6
1.4143
6
1.3383
1
1.4409
5
1.4284
7
1.4150
6
1.4005
2
1.4419
5
1.4237
5
1.4016
2
PBEPBEultrafine   1.4784
3
    1.4264
6
1.4504
3
1.4555
3
1.4489
3
      1.4634
3
1.4351
6
1.4231
5
  1.4419
5
1.4237
5
 
PBE1PBE 1.4204
5
1.4466
5
1.4466
5
1.4528
5
1.4050
7
1.4135
5
1.4171
5
1.4105
5
1.4107
5
1.4088
5
  1.4249
5
1.4222
6
1.4087
5
  1.4276
5
1.4092
5
 
HSEh1PBE 1.4208
5
1.4363
6
1.4466
5
1.4529
5
1.4051
7
1.4136
5
1.4078
7
1.4109
5
1.4110
5
1.4089
5
  1.4254
5
1.4222
6
1.4002
7
  1.4277
5
1.4096
5
 
TPSSh 1.5101
2
1.4466
4
1.4466
4
1.4530
4
1.4044
7
1.4177
4
1.4076
7
1.4152
4
1.4751
2
1.4013
6
  1.4566
3
1.4228
5
1.3995
7
  1.4304
4
1.4139
4
 
wB97X-D 1.5019
2
1.5081
2
1.4285
7
1.5221
2
1.4008
7
1.4712
2
1.4751
2
1.4727
2
1.3985
7
1.4660
2
  1.4828
2
1.4841
2
1.3975
7
  1.4844
2
1.3982
7
 
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 1.4023
6
1.4409
7
1.4409
7
1.4630
6
1.4092
7
1.4190
7
1.4250
7
1.4073
6
1.4139
7
1.4133
7
  1.4273
7
1.4298
7
1.4157
6
1.3806
4
1.4443
6
1.4192
7
1.3839
4
MP2=FULL 1.4023
6
1.4407
7
1.4474
6
1.4626
6
1.4143
7
1.4149
7
1.4190
7
1.4090
7
1.4120
6
1.4015
6
  1.4388
5
1.4274
7
1.4093
6
1.3740
4
1.4395
6
1.4074
6
1.3759
4
ROMP2 1.3649
3
1.4050
2
1.4050
2
1.4144
2
1.4015
3
1.4017
3
1.4098
3
1.3945
3
1.3954
3
1.3948
3
  1.4243
2
1.4136
4
1.3971
3
1.3994
2
1.4278
3
1.4083
2
1.4027
2
MP3         1.4055
6
  1.4020
7
        1.4518
3
1.4416
4
1.4375
3
       
MP3=FULL   1.5094
2
1.5094
2
1.5294
2
1.3965
7
1.4691
2
1.4006
7
1.4677
2
1.4677
2
1.4526
2
  1.4504
3
1.4391
4
1.4293
3
  1.4812
2
1.4629
2
 
MP4   1.4856
6
    1.4344
7
    1.4099
2
1.4282
6
    1.4560
5
1.4656
6
1.4232
7
  1.4682
5
1.4368
5
 
MP4=FULL   1.5065
5
    1.4437
5
      1.4364
5
      1.4632
6
1.4266
5
  1.4545
5
1.4249
5
 
B2PLYP 1.4399
3
1.4713
3
1.4713
3
1.4844
3
1.4119
7
1.4431
3
1.4491
3
1.4407
3
1.4412
3
1.4372
3
  1.4557
3
1.4404
4
1.4149
5
  1.4601
3
1.4425
3
 
B2PLYP=FULL 1.4399
3
1.4712
3
1.4712
3
1.4842
3
1.4419
3
1.4419
3
1.4477
3
1.4400
3
1.4404
3
1.4332
3
  1.4552
3
1.4396
4
1.4378
3
  1.4566
3
1.4399
3
 
B2PLYP=FULLultrafine 1.5009
2
1.5084
2
1.5084
2
1.5244
2
1.4500
3
1.4716
2
1.4765
2
1.4720
2
1.4720
2
1.4638
2
  1.4841
2
1.4849
2
1.4684
2
  1.4852
2
1.4706
2
 
Configuration interaction CID   1.4352
6
1.4352
6
1.4477
6
1.4048
7
    1.3973
7
                   
CISD   1.4346
7
1.4406
6
1.4528
6
1.4073
7
    1.4008
6
                   
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   1.4484
7
1.4562
6
1.4704
6
1.4204
7
1.4217
6
1.4242
7
1.4131
7
1.4148
7
1.4122
6
  1.4401
5
1.4326
7
1.4111
7
  1.4509
5
1.4222
5
 
QCISD(T)         1.4173
7
    1.4239
4
      1.4374
5
1.4302
7
1.4143
6
  1.4421
6
1.4175
6
 
QCISD(T)=FULL         1.4452
3
  1.4513
3
          1.4466
4
1.4364
3
1.3722
1
1.4610
3
1.4397
3
1.3733
1
QCISD(TQ)         1.3866
1
  1.3954
1
            1.3814
1
1.3785
1
1.4120
1
1.3856
1
 
QCISD(TQ)=FULL         1.3824
1
  1.3903
1
            1.3748
1
1.3711
1
1.3999
1
1.3749
1
 
Coupled Cluster CCD   1.4383
6
1.4383
6
1.4524
6
1.4093
7
1.4093
6
1.4153
6
1.4019
7
1.4033
6
1.4025
6
  1.4282
5
1.4198
7
1.4031
6
  1.4311
6
1.4062
6
 
CCSD         1.4131
7
    1.3632
2
  1.4397
3
  1.4318
5
1.4318
6
1.4153
5
1.3725
3
1.4433
5
1.4173
5
1.3738
3
CCSD=FULL         1.4184
5
        1.4248
3
  1.4305
5
1.4295
6
1.4084
5
1.3658
3
1.4321
5
1.4076
5
1.3656
3
CCSD(T)         1.4253
6
1.4312
4
  1.4253
4
    1.3395
1
1.4387
5
1.4310
7
1.4133
6
1.3803
3
1.4427
6
1.4165
6
1.3817
3
CCSD(T)=FULL         1.4238
5
            1.4373
5
1.4355
6
1.4146
5
1.3734
3
1.4390
5
1.4141
5
1.3734
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 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 1.4317
7
1.4000
7
1.4080
7
1.3901
7
1.4403
7
1.4317
7
density functional B1B95 1.3843
2
1.3782
2
       
B3LYP 1.4469
7
1.4201
7
1.4264
7
1.4101
7
1.4497
7
1.4409
7
wB97X-D 1.5208
2
1.4733
2
1.5026
2
1.4684
2
1.5294
2
1.5287
2
Moller Plesset perturbation MP2 1.4659
7
1.4308
7
1.4431
7
1.4206
7
1.4717
7
1.4599
7
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.