return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Calculated geometry > One type of bond

Comparison of levels of theory for Na-N


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 PM3 2.4441
3
PM6 2.8636
3
composite G2 2.8108
2
G3 2.8108
2
G3B3 2.5841
3
G4 2.5752
3
CBS-Q 2.8126
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 2.4259
3
2.6857
3
2.6793
3
2.5231
3
2.5718
3
2.5719
3
2.5765
3
2.5758
3
2.5758
3
2.5659
3
  2.5550
3
2.5744
3
2.5834
3
2.5806
3
2.5902
3
2.5833
3
2.5795
3
2.5753
3
  2.5827
3
density functional LSDA   2.4658
3
    2.5403
3
2.5403
3
2.5418
3
2.5375
3
2.5375
3
2.5333
3
    2.5468
3
2.5543
3
  2.5523
3
2.5513
3
  2.7195
2
   
BLYP 2.4717
3
2.5377
3
2.5237
3
2.5702
3
2.5795
3
2.5795
3
2.5901
3
2.5854
3
2.5854
3
2.5706
3
  2.5919
3
2.5834
3
2.5899
3
    2.5896
3
  2.7686
2
   
B1B95 2.4471
3
  2.4958
3
2.5584
3
2.5777
3
2.5777
3
2.5890
3
2.5825
3
2.5826
3
2.5669
3
  2.5890
3
2.8232
2
2.5872
3
  2.5960
3
2.8101
2
  2.7524
2
   
B3LYP 2.4487
3
2.5046
3
2.4886
3
2.5334
3
2.5661
3
2.5661
3
2.5775
3
2.5755
3
2.5755
3
2.5582
3
  2.5831
3
2.5705
3
2.5820
3
2.5783
3
2.5873
3
2.5815
3
2.5783
3
2.7518
2
   
B3LYPultrafine   2.5255
3
    2.5660
3
2.5660
3
2.5775
3
2.5723
3
      2.5776
3
2.5705
3
2.5765
3
  2.5819
3
2.5763
3
  2.7518
2
   
B3PW91 2.4573
3
2.5001
3
2.5257
3
2.5614
3
2.5731
3
2.5731
3
2.5824
3
2.5791
3
2.5791
3
2.5660
3
  2.5835
3
2.5786
3
2.5827
3
        2.7581
2
   
mPW1PW91 2.4463
3
2.4882
3
2.4951
3
2.5196
3
2.5729
3
2.5729
3
2.5784
3
2.5793
3
2.5793
3
2.5642
3
  2.5789
3
2.5793
3
2.5854
3
  2.5915
3
2.5845
3
  2.7526
2
   
M06-2X 2.4366
3
2.4965
3
2.4801
3
2.5248
3
2.5612
3
2.5612
3
2.5699
3
2.5669
3
2.5669
3
2.5528
3
2.5636
3
2.5680
3
2.5661
3
2.5750
3
  2.5785
3
2.5712
3
  2.7425
2
   
PBEPBE 2.4673
3
2.5392
3
2.5258
3
2.5687
3
2.5779
3
2.5779
3
2.5873
3
2.5838
3
2.5838
3
2.5707
3
  2.5890
3
2.5835
3
2.5878
3
  2.5925
3
2.5873
3
  2.7649
2
   
PBEPBEultrafine   2.5393
3
    2.5780
3
2.5780
3
2.5870
3
2.5837
3
      2.5885
3
2.5833
3
2.5877
3
  2.5924
3
2.5873
3
  2.7649
2
   
PBE1PBE 2.4448
3
  2.4925
3
2.5428
3
2.5667
3
2.5667
3
2.5790
3
2.5777
3
2.5777
3
2.5623
3
  2.5829
3
2.5724
3
2.5834
3
  2.5897
3
2.5757
3
  2.7502
2
   
HSEh1PBE 2.4444
3
2.5283
3
2.4921
3
2.5400
3
2.5718
3
2.5718
3
2.5790
3
2.5769
3
2.5769
3
2.5616
3
  2.5823
3
2.5771
3
2.5833
3
  2.5892
3
2.5825
3
  2.7499
2
   
TPSSh   2.5391
3
2.5269
3
2.5647
3
2.5757
3
2.5757
3
2.5861
3
2.5815
3
      2.5857
3
2.5811
3
2.5841
3
  2.5915
3
2.5838
3
  2.7602
2
   
wB97X-D     2.5633
3
  2.5951
3
  2.6038
3
  2.5982
3
    2.6033
3
2.6038
3
2.6024
3
    2.6015
3
       
B97D3   2.5824
3
    2.6081
3
  2.6148
3
  2.6114
3
  2.6091
3
2.6248
3
  2.6141
3
    2.6195
3
      2.6170
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-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.4616
3
2.5751
3
2.5567
3
2.6300
3
2.6217
3
2.6217
3
2.6418
3
  2.6188
3
2.6058
3
  2.6321
3
2.6268
3
2.6318
3
2.6289
3
2.6485
3
2.6359
3
2.6303
3
2.6225
3
   
MP2=FULL 2.4590
3
2.5708
3
2.5501
3
2.6238
3
2.6057
3
2.6057
3
2.5995
3
2.6105
3
2.6105
3
2.5679
3
  2.6235
3
2.6175
3
2.6177
3
2.5390
3
2.5935
3
2.5432
3
2.3829
3
2.5936
3
2.1810
2
 
ROMP2                                     3.4498
1
   
MP3         2.6035
3
  2.6139
3
        2.6094
3
2.6082
3
2.6118
3
        2.7798
2
   
MP3=FULL         2.5875
3
  2.5742
3
        2.6020
3
2.6003
3
2.5990
3
        2.7559
2
   
MP4   2.5616
3
    2.6169
3
      2.6157
3
    2.6263
3
2.6210
3
2.6281
3
  2.6441
3
2.6311
3
  2.7961
2
   
MP4=FULL   2.5566
3
    2.6002
3
      2.6076
3
      2.6120
3
2.6140
3
  2.5856
3
2.5323
3
  2.7703
2
   
B2PLYP 2.4481
3
2.5256
3
2.5084
3
2.5707
3
2.5839
3
2.5839
3
2.5969
3
2.5874
3
2.5874
3
2.5715
3
  2.5944
3
2.5879
3
2.5950
3
  2.6054
3
2.5960
3
  2.7634
2
   
B2PLYP=FULL 2.4473
3
2.5240
3
2.5058
3
2.5681
3
2.5782
3
2.5782
3
2.5826
3
2.5843
3
2.5843
3
2.5593
3
  2.5919
3
2.5839
3
2.5906
3
  2.5872
3
2.5682
3
  2.7552
2
   
B2PLYP=FULLultrafine         2.5776
3
              2.5837
3
2.5900
3
    2.5681
3
       
Configuration interaction CID   2.5382
3
2.5290
3
2.5774
3
2.5988
3
    2.5977
3
                    2.7765
2
   
CISD   2.5369
3
2.5294
3
2.5769
3
2.5994
3
    2.5987
3
                    2.7776
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.5538
3
2.5397
3
2.5978
3
2.6084
3
2.6084
3
2.6217
3
2.6066
3
2.6066
3
2.5939
3
  2.6152
3
2.6128
3
2.6163
3
  2.6330
3
2.6186
3
  2.6071
3
   
QCISD(T)         2.6141
3
            2.6218
3
2.6180
3
2.6224
3
  2.6397
3
2.6256
3
  2.7911
2
   
QCISD(T)=FULL         2.5971
3
  2.5841
3
          2.6087
3
2.6093
3
2.5224
3
2.5808
3
2.5275
3
2.3783
3
2.5888
3
   
QCISD(TQ)         2.8550
2
  2.8667
2
          2.2567
1
2.8598
2
  3.4864
1
         
QCISD(TQ)=FULL             2.2400
1
          2.8499
2
    2.8254
2
         
Coupled Cluster CCD   2.5538
3
2.5379
3
2.5989
3
2.6067
3
2.6067
3
2.6199
3
2.6050
3
2.6050
3
2.5920
3
  2.6135
3
2.6113
3
2.6146
3
  2.6312
3
2.6169
3
  2.6050
3
2.2502
1
 
CCSD         2.6083
3
        2.5933
3
  2.6151
3
2.6127
3
2.6160
3
2.6121
3
2.6329
3
2.6183
3
2.6127
3
2.6069
3
   
CCSD=FULL         2.5925
3
        2.5541
3
  2.1773
3
2.6042
3
2.6028
3
2.5158
3
2.5750
3
2.5223
3
1.8691
2
2.5839
3
2.1685
2
 
CCSD(T)         2.6137
3
            2.6219
3
2.6180
3
2.6224
3
2.6191
3
2.6397
3
2.6254
3
2.6198
3
2.6128
3
   
CCSD(T)=FULL         2.5971
3
            2.6138
3
2.6087
3
2.6091
3
2.5225
3
2.5809
3
2.5274
3
2.3784
3
2.5887
3
2.5892
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-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.8237
3
2.6361
3
2.5298
3
2.5664
3
2.5593
3
2.5311
3
    2.5869
3
density functional B3LYP 2.7949
3
2.6446
3
2.5473
3
2.5932
3
2.8091
3
2.7115
3
    2.5820
3
PBEPBE                 2.5920
3
Moller Plesset perturbation MP2 2.7073
3
2.6777
3
2.6231
3
2.6142
3
2.6560
3
2.6355
3
    2.6121
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.