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Comparison of levels of theory for H-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 1.4094
7
PM3 1.3481
9
PM6 1.4084
9
composite G2 1.4092
7
G3 1.4092
7
G3B3 1.4169
9
G4 1.4149
9
CBS-Q 1.4272
9

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 cc-pCVDZ cc-pCVTZ
hartree fock HF 1.3926
9
1.4437
9
1.4437
9
1.4400
9
1.4230
9
1.4230
9
1.4143
9
1.4287
9
1.4255
9
1.4240
9
1.3340
3
1.4165
9
1.4326
9
1.4047
9
1.4214
9
1.4246
9
1.4209
9
1.4190
9
1.3417
3
1.3350
3
ROHF 1.3003
1
1.4974
5
1.4974
5
1.4898
5
1.4647
5
1.4658
5
1.4651
5
1.4832
5
1.4798
5
1.3411
1
1.3391
1
1.4691
5
1.4831
5
1.4822
5
1.4789
5
1.4823
5
1.4807
5
1.4790
5
1.3508
1
1.3422
1
density functional LSDA 1.4044
9
1.4325
9
1.4325
9
1.4320
9
1.4235
9
1.4233
9
1.4150
9
1.4203
9
1.4183
9
1.4203
9
  1.4211
7
1.4317
9
1.4154
9
  1.4208
9
1.4197
7
  1.3704
1
1.3568
1
SVWN   1.4325
9
    1.4236
9
1.4211
7
1.4151
9
1.4240
7
1.4222
7
1.4208
7
  1.3695
5
1.4327
7
1.4210
7
  1.4277
7
1.4197
7
  1.3704
1
1.3568
1
BLYP 1.4049
9
1.4214
9
1.4214
9
1.4211
9
1.4217
9
1.4128
9
1.4049
9
1.4099
9
1.4074
9
1.4098
9
  1.4102
7
1.4193
9
1.3985
7
  1.3421
3
    1.3591
1
1.3468
1
B1B95 1.3966
9
1.4174
9
1.4174
9
1.4172
9
1.4106
9
1.4099
9
1.4017
9
1.4077
9
1.4054
9
1.4073
9
  1.4082
7
1.4169
9
1.4031
9
1.3774
2
1.4060
9
1.3986
9
1.3654
2
1.3554
1
1.3441
1
B3LYP 1.3955
9
1.4145
9
1.4145
9
1.4143
9
1.4072
9
1.4062
9
1.3985
9
1.4044
9
1.4017
9
1.4036
9
1.3313
3
1.3992
9
1.4132
9
1.3991
9
1.3960
9
1.4027
9
1.3950
9
1.3935
9
1.3396
3
1.3306
3
B3LYPultrafine   1.3595
1
    1.4072
9
1.3478
1
1.3478
1
1.3463
1
      1.3461
1
1.4152
7
1.4056
7
  1.4102
7
1.3983
9
  1.3533
1
1.3411
1
B3PW91 1.3985
9
1.4206
9
1.4206
9
1.4204
9
1.4127
9
1.4122
9
1.4039
9
1.4114
9
1.4088
9
1.4100
9
  1.4115
7
1.4131
7
1.4005
7
  1.3434
3
    1.3590
1
1.3478
1
mPW1PW91 1.3967
9
1.4197
9
1.4196
9
1.4195
9
1.4117
9
1.4113
9
1.4030
9
1.4112
9
1.4083
9
1.4091
9
  1.4112
7
1.4188
9
1.4062
9
  1.4162
7
1.4114
7
  1.3583
1
1.3478
1
M06-2X 1.4002
7
1.4103
7
1.4210
9
1.4124
7
1.4088
9
1.4065
7
1.4068
7
1.4107
7
1.4063
7
1.4054
7
  1.4028
7
1.4141
7
1.4048
7
  1.4092
7
1.4030
7
  1.3544
1
1.3430
1
PBEPBE 1.4085
9
1.4298
9
1.4298
9
1.4298
9
1.4216
9
1.4210
9
1.4126
9
1.4195
9
1.4167
9
1.4183
9
1.3445
3
1.4191
7
1.4284
9
1.4137
9
1.3897
2
1.4240
7
1.4178
7
1.3771
2
1.3683
1
1.3560
1
PBEPBEultrafine   1.3742
1
    1.4187
7
1.3624
1
1.3623
1
1.3613
1
      1.3610
1
1.4294
7
1.4193
7
  1.4240
7
1.4178
7
  1.3683
1
1.3560
1
PBE1PBE 1.4043
7
1.4204
7
1.4204
7
1.4184
7
1.4140
9
1.4125
7
1.4126
7
1.4179
7
1.4151
7
1.4128
7
  1.4130
7
1.4235
7
1.4147
7
  1.4186
7
1.4134
7
  1.3608
1
1.3492
1
HSEh1PBE 1.4044
7
1.4216
9
1.4201
7
1.4182
7
1.4139
9
1.4122
7
1.4052
9
1.4175
7
1.4147
7
1.4125
7
  1.4126
7
1.4232
7
1.4077
9
  1.4182
7
1.4128
7
  1.3603
1
1.3486
1
TPSSh   1.3512
3
1.3512
3
1.3463
3
1.3697
5
1.3415
3
1.3589
5
1.3419
3
  1.4184
9
  1.3549
1
1.3472
3
1.3593
5
  1.3430
3
1.3378
3
  1.3621
1
1.3509
1
wB97X-D     1.4372
9
  1.4258
9
  1.4199
9
  1.4246
9
    1.4213
9
1.4199
9
1.4236
9
    1.4204
9
     
B97D3   1.4380
9
    1.4289
9
      1.4270
9
              1.4221
9
     
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 cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1.4024
9
1.4456
9
1.4456
9
1.4427
9
1.4207
9
1.4129
9
1.4053
9
1.4259
9
1.4191
9
1.4409
7
  1.4090
9
1.4270
9
1.4185
9
1.4141
9
1.4217
9
1.4147
9
1.4120
9
1.3403
3
1.3327
3
MP2=FULL 1.4024
9
1.4453
9
1.4453
9
1.4426
9
1.4183
9
1.4121
9
1.4044
9
1.4260
9
1.4172
9
1.4132
9
  1.4198
7
1.4263
9
1.4103
9
1.4081
9
1.4196
9
1.4145
7
1.4055
9
1.3392
3
1.3296
3
ROMP2 1.4565
5
1.4961
5
1.4961
5
1.4893
5
1.4607
5
1.4560
5
1.4563
5
1.4788
5
1.4715
5
1.4638
5
  1.4602
5
1.4760
5
1.4730
5
  1.4769
5
    1.3496
1
1.3392
1
MP3         1.4191
9
  1.4120
9
        1.3401
1
1.3532
1
1.3446
1
        1.3513
1
1.3430
1
MP3=FULL         1.3672
5
  1.3462
5
        1.3391
1
1.3525
1
1.3335
1
        1.3502
1
1.3391
1
MP4   1.4501
9
    1.4202
9
    1.3453
3
1.4191
9
    1.4200
7
1.4340
7
1.4202
9
  1.4352
7
1.4302
7
  1.3533
1
1.3448
1
MP4=FULL   1.4536
7
    1.4222
7
      1.4268
7
      1.4332
7
1.4231
7
  1.4329
7
1.4133
7
  1.3522
1
1.3415
1
B2PLYP 1.3153
1
1.3597
1
1.3597
1
1.3569
1
1.3643
5
1.3444
1
1.3443
1
1.3464
1
1.3410
1
1.3417
1
  1.3426
1
1.3520
1
1.3712
3
  1.3490
1
1.3398
1
  1.3507
1
1.3396
1
B2PLYP=FULL 1.3153
1
1.3596
1
1.3596
1
1.3568
1
1.3478
1
1.3441
1
1.3441
1
1.3462
1
1.3404
1
1.3403
1
  1.3424
1
1.3518
1
1.3381
1
  1.3478
1
1.3327
1
  1.3503
1
1.3386
1
Configuration interaction CID   1.4511
9
1.4511
9
1.4485
9
1.4209
9
    1.4316
9
                    1.3540
1
1.3459
1
CISD   1.4505
9
1.4505
9
1.4481
9
1.4203
9
    1.4330
9
                    1.3560
1
1.3478
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 cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   1.4509
9
1.4501
9
1.4484
9
1.4204
9
1.4126
9
1.4047
9
1.4333
9
1.4210
9
1.4161
9
  1.4216
7
1.4288
9
1.4222
9
  1.4362
7
1.3925
5
  1.3560
1
1.3478
1
QCISD(T)         1.4201
9
1.3329
3
1.3336
3
1.3482
3
      1.4212
7
1.4286
9
1.4220
9
  1.4241
9
1.4180
9
  1.3567
1
1.3478
1
QCISD(T)=FULL         1.3572
1
  1.3437
1
          1.3579
1
1.3386
1
1.3402
1
1.3562
1
1.3211
1
1.3400
1
1.3556
1
 
QCISD(TQ)=FULL         1.3575
1
  1.3439
1
          1.3582
1
  1.3405
1
1.3565
1
1.3213
1
1.3403
1
   
Coupled Cluster CCD   1.4513
9
1.4513
9
1.4488
9
1.4209
9
1.4120
9
1.4042
9
1.4319
9
1.4196
9
1.4153
9
  1.4209
7
1.4275
9
1.4210
9
  1.4237
9
1.4170
9
  1.3419
3
1.3366
3
CCSD         1.4107
8
1.3324
3
1.3332
3
1.3476
3
      1.4216
7
1.4353
7
1.4332
7
1.3893
5
1.4361
7
1.4320
7
1.4290
7
1.3560
1
1.3478
1
CCSD=FULL         1.4212
7
            1.4206
7
1.4343
7
1.4250
7
1.4226
7
1.4337
7
1.4147
7
1.4220
7
1.3548
1
1.3445
1
CCSD(T)         1.4200
9
1.3328
3
1.3336
3
1.3482
3
    1.3501
1
1.4212
7
1.4285
9
1.4220
9
1.4173
9
1.4241
9
1.4180
9
1.4152
9
1.3435
3
1.3377
3
CCSD(T)=FULL         1.4192
9
            1.4202
7
1.4339
7
1.4245
7
1.4109
9
1.4332
7
1.4143
7
1.3777
7
1.3424
3
1.3346
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 cc-pCVDZ cc-pCVTZ

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 1.4557
9
1.4335
9
1.4343
9
1.4317
9
1.4411
9
1.4336
9
density functional B1B95 1.3561
3
1.3418
3
       
B3LYP 1.4298
9
1.4159
9
1.4159
9
1.4143
9
1.4149
9
1.4087
9
Moller Plesset perturbation MP2 1.4609
9
1.4349
9
1.4390
9
1.4299
9
1.4447
9
1.4358
9
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.