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Comparison of levels of theory for Be-O


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 1.6481
4
PM3 1.4241
5
PM6 1.4384
7
composite G2 1.4043
5
G3 1.4043
5
G3B3 1.4155
6
G4 1.4015
7
CBS-Q 1.4083
5

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 1.3883
5
1.4276
6
1.4347
5
1.4429
5
1.3914
7
1.3991
6
1.4020
5
1.3953
6
1.3966
5
1.3944
6
1.3401
2
1.4002
7
1.4105
6
1.3914
5
1.3527
3
1.4144
5
1.3954
5
1.3534
3
ROHF 1.4195
1
1.4129
3
1.4129
3
1.4317
2
1.3959
3
1.4039
2
1.3904
3
1.3971
2
1.4040
1
1.4046
1
  1.4178
1
1.4040
3
1.4023
1
1.3983
1
1.4265
1
1.4009
1
1.3983
1
density functional LSDA 1.4106
6
1.4467
5
1.4467
5
1.4419
6
1.4101
6
1.4140
5
1.4179
5
1.4052
6
1.4109
5
1.4086
5
  1.4270
5
1.4210
6
1.4092
5
1.4147
1
1.4253
5
1.4094
5
1.4148
1
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 1.4417
5
1.4576
5
1.4486
6
1.4646
5
1.4092
7
1.4270
6
1.4306
6
1.4218
6
1.4257
5
1.4235
5
  1.4426
5
1.4345
6
1.4249
5
  1.4488
3
1.4506
3
 
B1B95 1.4209
5
1.4450
5
1.4450
5
1.4515
5
1.4128
5
1.4133
5
1.4230
3
1.4102
5
1.4186
4
1.4170
4
  1.4243
5
1.4357
4
1.4158
4
1.4150
1
1.4265
5
1.4350
3
1.4151
1
B3LYP 1.4237
5
1.4378
6
1.4461
5
1.4438
6
1.4141
6
1.4139
6
1.4164
6
1.4089
6
1.4123
5
1.4080
6
1.3200
1
1.4195
6
1.4225
6
1.4114
5
1.3698
3
1.4289
5
1.4120
5
1.3706
3
B3LYPultrafine   1.4684
3
    1.4156
5
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 1.4244
5
1.4484
5
1.4400
6
1.4459
6
1.4146
6
1.4143
6
1.4167
6
1.4103
6
1.4134
5
1.4094
6
  1.4277
5
1.4414
5
1.4333
4
  1.4345
3
1.4681
2
 
mPW1PW91 1.4204
5
1.4377
6
1.4461
5
1.4524
5
1.4121
6
1.4119
6
1.4141
6
1.4075
6
1.4106
5
1.4085
5
  1.4248
5
1.4220
6
1.4085
5
  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 1.4405
5
1.4590
5
1.4590
5
1.4657
5
1.4281
5
1.4280
5
1.4321
5
1.4248
5
1.4250
5
1.4229
5
1.3383
1
1.4409
5
1.4351
6
1.4231
5
1.4292
1
1.4419
5
1.4237
5
1.4294
1
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
1.4041
7
1.4727
2
1.3985
7
1.4660
2
  1.4078
7
1.4067
7
1.3975
7
  1.4844
2
1.3982
7
 
B97D3   1.4067
5
    1.3833
5
      1.3792
5
              1.3793
5
 
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 1.4232
5
1.4621
5
1.4518
6
1.4752
5
1.4092
7
1.4267
6
1.4311
6
1.4073
6
1.4241
5
1.4212
6
  1.4273
7
1.4379
6
1.4247
5
1.3843
3
1.4521
5
1.4278
5
1.3863
3
MP2=FULL 1.4231
5
1.4516
6
1.4619
5
1.4748
5
1.4217
6
1.4224
6
1.4247
6
1.4166
6
1.4218
5
1.4110
5
  1.4388
5
1.4355
6
1.4180
5
1.3775
3
1.4395
6
1.4074
6
1.3781
3
ROMP2 1.3777
2
1.3998
1
1.3998
1
1.4129
1
1.4117
2
1.4121
2
1.4184
2
1.4043
2
1.4057
2
1.4062
2
  1.4243
2
1.4202
3
1.4065
2
1.4228
1
1.4366
2
1.4286
1
1.4236
1
MP3         1.4154
5
  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   1.5066
5
    1.4434
6
    1.4099
2
1.4391
5
    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   1.4473
5
1.4473
5
1.4596
5
1.4128
6
    1.4055
6
                   
CISD   1.4428
6
1.4516
5
1.4640
5
1.4149
6
    1.4103
5
                   
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   1.4553
6
1.4661
5
1.4811
5
1.4277
6
1.4306
5
1.4307
6
1.4204
6
1.4223
6
1.4216
5
  1.4401
5
1.4397
6
1.4205
5
  1.4509
5
1.4222
5
 
QCISD(T)         1.4234
6
    1.4239
4
      1.4374
5
1.4360
6
1.4221
5
  1.4493
5
1.4246
5
 
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   1.4507
5
1.4507
5
1.4646
5
1.4175
6
1.4191
5
1.4241
5
1.4102
6
1.4136
5
1.4127
5
  1.4282
5
1.4283
6
1.4126
5
  1.4401
5
1.4148
5
 
CCSD         1.4204
6
    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
1.4379
6
1.4217
5
1.3803
3
1.4507
5
1.4241
5
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 1.4406
6
1.4086
6
1.4166
6
1.3986
6
1.4487
6
1.4389
6
density functional B1B95 1.3624
1
1.3782
2
       
B3LYP 1.4552
6
1.4281
6
1.4342
6
1.4181
6
1.4574
6
1.4472
6
wB97X-D 1.5208
2
1.4733
2
1.5026
2
1.4684
2
1.5294
2
1.5287
2
Moller Plesset perturbation MP2 1.4750
6
1.4391
6
1.4519
6
1.4287
6
1.4810
6
1.4674
6
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.