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Comparison of levels of theory for Na-Mg


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 PM6 7.1770
1
composite G2 3.7369
1
G3 3.7369
1
G3B3 3.6578
1
G4 7.2210
1
CBS-Q 3.7369
1

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 2.5540
1
4.1729
1
3.6938
1
7.5554
1
7.2353
1
7.2353
1
8.1972
1
7.2504
1
7.2504
1
7.1366
1
  7.9683
1
3.7410
1
7.5499
1
8.1549
1
8.1527
1
7.5498
1
8.1686
1
8.1636
1
ROHF   4.1729
1
3.6938
1
7.5554
1
7.2353
1
7.2353
1
8.1972
1
7.2504
1
7.2504
1
    7.9683
1
  7.5499
1
8.1549
1
8.1527
1
7.5498
1
8.1686
1
8.1636
1
density functional LSDA 2.5130
1
3.1777
1
3.1777
1
3.2885
1
3.2768
1
3.2768
1
3.2769
1
3.2705
1
3.2705
1
3.2244
1
  3.3237
1
  3.2821
1
3.2706
1
  3.2747
1
3.2711
1
 
BLYP 2.5567
1
3.3967
1
3.2724
1
3.4780
1
3.6566
1
3.4627
1
3.4607
1
3.4518
1
3.4518
1
3.4095
1
  3.5447
1
  3.4620
1
3.4524
1
       
B1B95 2.5343
1
  3.3486
1
3.4715
1
3.4550
1
3.4550
1
3.4539
1
    3.4282
1
  3.6148
1
  3.4647
1
3.4677
1
  3.4620
1
3.4673
1
 
B3LYP 2.5450
1
3.4122
1
3.2853
1
3.4803
1
3.4641
1
3.4641
1
3.4622
1
3.4563
1
3.4563
1
3.4212
1
  3.5707
1
3.6582
1
3.4673
1
3.4590
1
3.4545
1
3.4632
1
3.4586
1
3.4494
1
B3LYPultrafine         3.4642
1
                        7.2256
1
 
B3PW91 2.5382
1
3.4372
1
3.3266
1
3.4526
1
3.4395
1
3.4395
1
3.4397
1
3.4399
1
3.4399
1
3.4124
1
  3.5575
1
  3.4467
1
3.4413
1
       
mPW1PW91 2.5328
1
3.4063
1
3.3017
1
3.4250
1
3.4119
1
3.4119
1
3.4115
1
3.4140
1
3.4140
1
3.3891
1
  3.5246
1
  3.4197
1
3.4155
1
  3.4184
1
3.4158
1
 
M06-2X 2.5118
1
3.3010
1
3.2098
1
3.3549
1
3.3390
1
3.3390
1
3.3376
1
3.3429
1
3.3429
1
3.3113
1
  3.4070
1
  3.3528
1
3.3507
1
  3.3494
1
3.3498
1
 
PBEPBE 2.5387
1
3.3603
1
3.2536
1
3.3776
1
3.3662
1
3.3662
1
3.3657
1
3.3655
1
3.3655
1
3.3337
1
  3.4363
1
3.6222
1
3.3700
1
3.3665
1
  3.3652
1
3.3659
1
 
PBE1PBE 2.5283
1
  3.2873
1
3.4040
1
3.3921
1
3.3921
1
3.3916
1
3.3931
1
3.3931
1
3.3686
1
  3.4914
1
  3.3988
1
3.3952
1
  3.3965
1
3.3955
1
 
HSEh1PBE 2.5333
1
3.3948
1
3.2855
1
3.4070
1
3.3951
1
3.3951
1
3.3947
1
3.3962
1
3.3962
1
3.3709
1
  3.4899
1
  3.4022
1
3.3974
1
  3.3998
1
3.3977
1
 
TPSSh         3.6077
1
  3.6078
1
    3.6038
1
        3.6085
1
       
wB97X-D     3.6022
1
  3.6520
1
  3.6517
1
  3.6509
1
    3.6831
1
  3.6517
1
3.6540
1
    3.6537
1
 
B97D3   3.6691
1
    3.6680
1
  3.6676
1
  3.6685
1
  3.6599
1
      3.6700
1
    3.6677
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 2.5641
1
5.0793
1
3.6185
1
5.6632
1
3.7293
1
5.1905
1
5.1183
1
3.7294
1
5.1348
1
4.5489
1
  5.2621
1
3.7334
1
4.8967
1
4.6118
1
4.5170
1
4.8251
1
4.6137
1
4.5209
1
MP2=FULL 2.5454
1
5.0390
1
3.5450
1
5.5834
1
5.0488
1
5.0488
1
4.9675
1
5.0793
1
5.0793
1
3.4497
1
  5.0330
1
  4.7975
1
3.5339
1
3.4495
1
4.5808
1
3.5107
1
3.3158
1
ROMP2 2.5624
1
  3.6429
1
5.1433
1
3.9766
1
3.9766
1
3.9634
1
4.0066
1
4.0066
1
3.8623
1
  5.2767
1
  3.9843
1
3.8771
1
  3.9932
1
   
MP3         5.0412
1
  3.7241
1
                       
MP3=FULL         3.7138
1
  3.7133
1
                       
MP4   5.1303
1
    4.7954
1
      4.7486
1
          3.7000
1
       
Configuration interaction CID   5.2007
1
3.5468
1
5.6982
1
5.1084
1
    5.0388
1
                     
CISD   4.1725
1
3.4876
1
5.0535
1
3.7000
1
    3.7000
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   4.1604
1
3.4821
1
5.0452
1
3.6864
1
3.6864
1
3.6787
1
3.6862
1
3.6862
1
3.6113
1
  4.3592
1
  3.6835
1
3.6150
1
  3.6851
1
3.6161
1
 
QCISD(T)         3.6414
1
            4.3263
1
  3.6436
1
3.5723
1
  3.6428
1
3.5723
1
 
Coupled Cluster CCD   5.2008
1
3.5468
1
5.6980
1
5.1084
1
5.1084
1
5.0022
1
5.0384
1
5.0384
1
3.9117
1
  4.3570
1
  4.7625
1
3.9331
1
  4.6104
1
3.9650
1
 
CCSD         3.7000
1
                3.6942
1
3.6253
1
       
CCSD(T)         3.6476
1
            4.3265
1
  3.6500
1
3.5777
1
3.5673
1
3.6492
1
3.5777
1
3.5672
1
CCSD(T)=FULL         3.5707
1
            4.2681
1
  3.5878
1
3.3833
1
3.3620
1
3.5782
1
3.3729
1
3.2676
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 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         8.1667
1
7.9348
1
7.8769
1
7.8677
1
7.8753
1
7.5554
1
density functional B3LYP         3.6540
1
3.5961
1
3.5777
1
3.5436
1
3.5485
1
3.4803
1
Moller Plesset perturbation MP2         5.6882
1
5.2484
1
5.5088
1
5.1027
1
5.9634
1
5.6632
1
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.