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Comparison of levels of theory for Li-Na


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 2.7199
3
composite G2 2.9992
1
G3 2.9992
1
G3B3 2.8821
1
G4 3.2898
3
CBS-Q 2.9992
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 Sadlej_pVTZ
hartree fock HF 2.4962
1
3.0358
1
3.0360
1
2.9992
1
3.3517
3
2.9992
1
3.0040
1
3.0006
1
3.0006
1
2.9940
1
3.0014
1
3.3296
3
3.3882
3
3.0066
1
2.9992
1
2.9992
1
3.0043
1
2.9992
1
2.9992
1
2.9657
1
density functional LSDA 2.4253
1
2.9100
1
2.9173
1
2.8603
1
2.8533
1
2.8533
1
2.8545
1
2.8529
1
2.8529
1
2.8337
1
      2.8427
1
2.8471
1
  2.8381
1
     
BLYP 2.4546
1
2.9202
1
2.9244
1
2.8957
1
3.3282
3
2.8875
1
2.8902
1
2.9030
1
2.9030
1
2.8929
1
      2.8865
1
2.8945
1
         
B1B95 2.4517
1
  2.9535
1
2.9026
1
2.9014
1
2.9014
1
2.9030
1
2.9043
1
2.9043
1
        2.9032
1
2.9026
1
    2.9518
1
   
B3LYP 2.4510
1
2.9148
1
2.9196
1
2.8878
1
2.8820
1
2.8821
1
2.8842
1
2.8912
1
2.8912
1
2.8836
1
  3.2194
3
3.3301
3
2.8810
1
2.8846
1
2.8781
1
2.8795
1
3.4987
1
2.8824
1
2.8596
1
B3LYPultrafine         2.8819
1
                        3.2844
3
   
B3PW91 2.4737
1
2.9807
1
2.9834
1
2.9352
1
2.9324
1
2.9324
1
2.9336
1
2.9340
1
2.9340
1
2.9249
1
      2.9312
1
2.9300
1
         
mPW1PW91 2.4709
1
2.9764
1
2.9789
1
2.9339
1
2.9313
1
2.9313
1
2.9330
1
2.9342
1
2.9342
1
2.9248
1
      2.9314
1
2.9299
1
    2.9278
1
2.9270
1
 
M06-2X     3.2271
3
  3.1713
3
                             
PBEPBE 2.4628
1
2.9522
1
2.9552
1
2.9197
1
2.9143
1
2.9143
1
2.9164
1
2.9239
1
2.9239
1
2.9117
1
    3.3374
3
2.9152
1
2.9173
1
        2.8943
1
PBE1PBE         3.2165
3
                             
HSEh1PBE   3.2372
3
    3.2161
3
  3.2032
3
              3.2015
3
         
TPSSh         3.3436
3
  3.3409
3
    3.3416
3
        3.3400
3
         
wB97X-D     3.3620
3
  3.3335
3
  3.3308
3
  3.3314
3
    3.3457
3
  3.3308
3
3.3324
3
    3.3332
3
   
B97D3   3.5091
3
    3.5026
3
  3.5029
3
  3.5032
3
  3.5028
3
      3.5028
3
    3.5091
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ Sadlej_pVTZ
Moller Plesset perturbation MP2 2.4855
1
3.0258
1
3.0145
1
2.9949
1
3.3522
3
2.9785
1
2.9817
1
3.3497
3
2.9698
1
2.9743
1
  3.3003
3
3.3671
3
2.9955
1
2.9739
1
2.9720
1
2.9933
1
2.9870
1
2.9730
1
2.9451
1
MP2=FULL 2.4616
1
3.0240
1
3.0081
1
2.9915
1
2.9828
1
2.9682
1
2.9708
1
2.9411
1
2.9411
1
2.8222
1
      2.9824
1
2.9611
1
2.8374
1
2.9671
1
2.8935
1
2.8516
1
2.8746
1
MP3         2.9630
1
  3.2573
2
                         
MP3=FULL         3.3347
3
  3.3343
3
                         
MP4   3.0008
1
    2.9577
1
2.9577
1
2.9605
1
            2.9745
1
2.9585
1
         
B2PLYP         3.2096
3
                  3.3166
3
         
Configuration interaction CID   2.9906
1
2.9778
1
2.9675
1
2.9503
1
    2.9381
1
                       
CISD   2.9992
1
2.9835
1
2.9772
1
2.9533
1
    2.9405
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 Sadlej_pVTZ
Quadratic configuration interaction QCISD 2.4631
1
2.9992
1
2.9837
1
2.9772
1
2.9533
1
2.9533
1
2.9563
1
2.9405
1
2.9405
1
2.9499
1
      2.9679
1
2.9505
1
         
QCISD(T)         2.9533
1
2.9533
1
2.9563
1
2.9405
1
2.9405
1
2.9500
1
      2.9682
1
2.9506
1
  2.9682
1
2.9511
1
   
Coupled Cluster CCD 2.4539
1
2.9907
1
2.9778
1
2.9674
1
2.9742
1
2.9503
1
2.9530
1
2.9381
1
2.9381
1
2.9511
1
      2.9671
1
2.9520
1
         
CCSD         2.9533
1
2.9533
1
2.9563
1
2.9405
1
2.9405
1
2.9499
1
      2.9679
1
2.9505
1
  2.9682
1
2.9509
1
   
CCSD(T)   3.0005
1
    2.9533
1
2.9533
1
2.9563
1
2.9405
1
2.9405
1
2.9500
1
      2.9682
1
2.9506
1
2.9496
1
2.9682
1
2.9511
1
2.9492
1
 
CCSD(T)=FULL         2.9447
1
                2.9549
1
2.8956
1
  2.9410
1
2.8779
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 Sadlej_pVTZ

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       2.9657
1
3.0711
1
3.0528
1
3.0073
1
3.0051
1
3.0704
1
3.0073
1
density functional B1B95         3.0514
1
3.0328
1
       
B3LYP       2.8596
1
3.0459
1
3.0275
1
2.9650
1
2.9619
1
3.0195
1
2.8888
1
PBEPBE       2.8943
1
           
Moller Plesset perturbation MP2       2.9451
1
3.0953
1
3.0371
1
2.9992
1
2.9741
1
3.0767
1
2.9969
1
MP2=FULL       2.8746
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.