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You are here: Calculated > Geometry > Calculated geometry > One type of bond

Comparison of levels of theory for Na-Li


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 3.0511
3
PM6 2.7199
3
composite G2 2.9992
1
G3 2.9992
1
G3B3 2.8821
1
G3MP2 2.9992
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-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
3.0066
1
2.9992
1
2.9992
1
3.0043
1
2.9992
1
2.9992
1
3.0000
1
2.9657
1
3.0030
1
3.3479
3
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
    2.8483
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
2.8923
1
2.9085
1
2.8865
1
2.8945
1
  2.8829
1
2.8876
1
  2.8990
1
  2.8830
1
2.8890
1
B1B95 2.4517
1
2.9520
1
2.9535
1
2.9026
1
2.9014
1
2.9014
1
2.9030
1
2.9043
1
2.9043
1
2.8970
1
2.9001
1
2.9129
1
2.9032
1
2.9026
1
  2.9018
1
2.9001
1
  2.9039
1
  2.9015
1
2.9002
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
2.8842
1
3.2194
3
2.8810
1
2.8846
1
2.8781
1
2.8795
1
3.4987
1
2.8824
1
2.8874
1
2.8596
1
2.8789
1
2.8819
1
B3LYPultrafine   2.9145
1
    2.8819
1
2.8819
1
2.8840
1
2.8909
1
  2.8834
1
2.8842
1
2.8957
1
2.8807
1
2.8844
1
  2.8792
1
3.2844
3
  2.8874
1
  2.8789
1
2.8819
1
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
2.9287
1
2.9392
1
2.9312
1
2.9300
1
  2.9293
1
2.9269
1
  2.9303
1
  2.9291
1
2.9272
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
2.9294
1
2.9385
1
2.9314
1
2.9299
1
  2.9297
1
2.9278
1
2.9270
1
2.9303
1
  2.9294
1
2.9275
1
M06-2X 2.4089
1
2.9362
1
3.2256
3
2.8409
1
3.1713
3
2.8363
1
2.8377
1
2.8340
1
2.8340
1
2.8271
1
3.1437
3
2.8477
1
2.8423
1
2.8361
1
  2.8396
1
2.8309
1
  2.8342
1
  2.8387
1
2.8306
1
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
2.9151
1
2.9283
1
2.9152
1
2.9173
1
  2.9120
1
2.9109
1
  2.9189
1
2.8943
1
2.9120
1
2.9117
1
PBEPBEultrafine   2.9513
1
    2.9136
1
2.9136
1
2.9156
1
2.9231
1
  2.9110
1
2.9151
1
2.9283
1
2.9142
1
2.9163
1
  2.9120
1
2.9109
1
  2.9189
1
  2.9120
1
2.9117
1
PBE1PBE 2.4641
1
2.9625
1
2.9625
1
2.9236
1
3.2165
3
2.9205
1
2.9221
1
2.9243
1
2.9243
1
2.9157
1
2.9198
1
2.9280
1
2.9204
1
2.9191
1
  2.9194
1
2.9171
1
  2.9206
1
  2.9191
1
2.9174
1
HSEh1PBE 2.4632
1
3.2371
3
2.9628
1
2.9271
1
3.2161
3
2.9237
1
3.2032
3
2.9271
1
2.9271
1
2.9187
1
2.9224
1
2.9315
1
2.9230
1
3.2015
3
  2.9220
1
2.9200
1
  2.9236
1
  2.9217
1
2.9203
1
TPSSh 2.4847
1
2.9894
1
2.9918
1
2.9640
1
3.3436
3
2.9631
1
3.3409
3
2.9636
1
2.9636
1
3.3345
3
2.9609
1
2.9679
1
2.9591
1
3.3400
3
2.9555
1
2.9581
1
2.9560
1
2.9562
1
2.9592
1
  2.9581
1
2.9566
1
wB97X-D 2.4564
1
3.0030
1
3.3624
3
2.8887
1
3.3143
3
2.8881
1
3.3116
3
2.8803
1
3.3106
3
2.8736
1
2.8759
1
3.3265
3
3.3118
3
3.3128
3
2.8763
1
2.8867
1
3.3134
3
2.8778
1
2.8827
1
  2.8872
1
2.8829
1
B97D3 2.4968
1
3.5183
3
3.0267
1
2.9879
1
3.5103
3
2.9830
1
3.5103
3
2.9871
1
3.5128
3
2.9762
1
3.5108
3
3.5273
3
2.9801
1
3.5101
3
2.9739
1
2.9789
1
3.5097
3
2.9761
1
2.9853
1
  2.9783
1
3.3835
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 aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.4856
1
3.0258
1
3.0145
1
2.9949
1
3.3489
3
2.9785
1
2.9817
1
3.3449
3
2.9698
1
2.9739
1
2.9768
1
3.3003
3
2.9955
1
2.9739
1
2.9721
1
2.9933
1
2.9739
1
2.9739
1
  2.9451
1
2.9920
1
2.9739
1
MP2=FULL 2.4617
1
3.0240
1
3.0081
1
2.9915
1
2.9682
1
2.9682
1
2.9708
1
2.9411
1
2.9411
1
2.8218
1
2.9091
1
2.9739
1
2.9824
1
2.9209
1
2.8374
1
2.9671
1
2.9067
1
2.8511
1
  2.8746
1
2.9668
1
2.9123
1
MP3         2.9630
1
  3.2573
2
                      2.9616
1
     
MP3=FULL         3.3347
3
  3.3343
3
                      2.9069
1
     
MP4   3.2907
3
    3.2590
3
2.9577
1
2.9605
1
  3.4019
2
      2.9745
1
2.9585
1
        2.9584
1
     
MP4=FULL                                     2.9027
1
     
B2PLYP 2.4568
1
2.9453
1
2.9445
1
2.9214
1
3.2096
3
2.9121
1
2.9143
1
2.9126
1
2.9126
1
2.9101
1
2.9111
1
2.9222
1
2.9159
1
3.3011
3
  2.9152
1
2.9090
1
  2.9109
1
  2.9146
1
2.9094
1
B2PLYP=FULL 2.4495
1
2.9448
1
2.9425
1
2.9204
1
2.9087
1
2.9087
1
2.9107
1
2.9025
1
2.9025
1
2.8614
1
2.8882
1
2.9180
1
2.9103
1
2.8914
1
  2.9051
1
2.8858
1
  2.8912
1
  2.9046
1
2.8880
1
B2PLYP=FULLultrafine 2.4495
1
2.9448
1
2.9425
1
2.9204
1
3.2037
3
2.9087
1
2.9107
1
2.9025
1
2.9025
1
2.8614
1
2.8882
1
2.9180
1
3.2024
3
3.1685
3
  2.9051
1
3.1576
3
  2.8912
1
  2.9046
1
2.8880
1
Configuration interaction CID   2.9906
1
2.9778
1
2.9675
1
2.9503
1
    2.9381
1
    2.9559
1
  2.9676
1
2.9520
1
        2.9519
1
  2.9671
1
2.9522
1
CISD   2.9992
1
2.9835
1
2.9772
1
2.9533
1
    2.9405
1
    2.9548
1
  2.9680
1
2.9505
1
        2.9503
1
  2.9676
1
2.9507
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 aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-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
2.9548
1
2.9678
1
2.9679
1
2.9505
1
  2.9682
1
2.9509
1
  2.9503
1
  2.9675
1
2.9507
1
QCISD(T)         2.9533
1
2.9533
1
2.9563
1
2.9405
1
2.9405
1
2.9500
1
2.9545
1
2.9678
1
2.9682
1
2.9506
1
  2.9682
1
2.9511
1
  2.9503
1
  2.9676
1
2.9508
1
QCISD(T)=FULL         2.9448
1
  2.9476
1
      2.8930
1
  2.9544
1
2.8960
1
2.8078
1
2.9411
1
2.8779
1
2.8259
1
2.9005
1
  2.9410
1
2.8843
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
2.9559
1
2.9531
1
2.9671
1
2.9520
1
  2.9677
1
2.9524
1
  2.9519
1
  2.9671
1
2.9522
1
CCSD         2.9533
1
2.9533
1
2.9563
1
2.9405
1
2.9405
1
2.9499
1
2.9548
1
2.9678
1
2.9680
1
2.9505
1
2.9496
1
2.9682
1
2.9509
1
2.9498
1
2.9503
1
  2.9676
1
2.9507
1
CCSD=FULL         2.9452
1
        2.7855
1
2.8982
1
2.9602
1
2.9550
1
2.8985
1
2.8128
1
2.9421
1
2.8818
1
2.8292
1
2.9053
1
  2.9425
1
2.8880
1
CCSD(T)   3.0005
1
    2.9533
1
2.9533
1
2.9563
1
2.9405
1
2.9405
1
2.9500
1
2.9545
1
2.9678
1
2.9682
1
2.9506
1
2.9496
1
2.9682
1
2.9511
1
2.9492
1
2.9503
1
  2.9676
1
2.9508
1
CCSD(T)=FULL         2.9413
2
          2.8935
1
2.9602
1
2.9549
1
2.8956
1
2.8081
1
2.9410
1
2.8779
1
2.8261
1
2.9008
1
  2.9411
1
2.8846
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 aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ 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 3.0711
1
3.0528
1
3.0073
1
3.0051
1
3.0704
1
3.0073
1
    3.3895
3
density functional BLYP                 2.9056
1
B1B95 3.0514
1
3.0328
1
            2.9118
1
B3LYP 3.0459
1
3.0275
1
2.9650
1
2.9619
1
3.0195
1
2.8888
1
    3.3118
3
B3LYPultrafine                 2.8941
1
B3PW91                 2.9384
1
mPW1PW91                 2.9382
1
M06-2X                 2.8432
1
PBEPBE                 3.3246
3
PBEPBEultrafine                 2.9265
1
PBE1PBE                 2.9280
1
HSEh1PBE                 2.9311
1
TPSSh                 2.9669
1
wB97X-D 2.9739
1
2.9510
1
2.8933
1
2.8909
1
2.9841
1
2.8906
1
    2.8946
1
B97D3                 2.9960
1
Moller Plesset perturbation MP2 3.0954
1
3.0371
1
2.9991
1
2.9739
1
3.0767
1
2.9969
1
    3.3656
3
MP2=FULL                 2.9353
1
B2PLYP                 2.9204
1
B2PLYP=FULL                 2.9037
1
B2PLYP=FULLultrafine                 2.9037
1
Configuration interaction CID                 2.9639
1
CISD                 2.9649
1
Quadratic configuration interaction QCISD                 2.9649
1
QCISD(T)                 2.9654
1
QCISD(T)=FULL                 2.9247
1
Coupled Cluster CCD                 2.9639
1
CCSD                 2.9649
1
CCSD=FULL                 2.9264
1
CCSD(T)                 2.9654
1
CCSD(T)=FULL                 2.9252
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.