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Comparison of levels of theory for Na-F


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 1.3249
1
PM6 2.1098
3
composite G2 1.8850
1
G3 1.8850
1
G3B3 1.8943
1
G3MP2 1.8850
1
G4 2.0906
3
CBS-Q 1.8923
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 cc-pCVDZ cc-pCVTZ
hartree fock HF 1.7532
1
1.8625
1
1.8214
1
1.9081
1
2.0964
3
1.8850
1
1.9286
1
1.9120
1
1.9120
1
1.8895
1
1.9224
1
2.1785
3
1.9557
3
1.8993
1
1.9305
1
1.9316
1
1.9315
1
1.9346
1
1.9311
1
1.8990
1
1.9206
1
density functional LSDA 1.7498
1
1.8530
1
1.8027
1
1.9000
1
1.8680
1
1.8680
1
1.9101
1
1.8955
1
1.8955
1
1.8687
1
  1.9241
1
  1.8807
1
1.9146
1
  1.9157
1
1.9194
1
  1.8816
1
1.9028
1
BLYP 1.7758
1
1.9004
1
1.8422
1
1.9412
1
1.9515
3
1.9103
1
1.9589
1
1.9350
1
1.9351
1
1.9044
1
  1.9686
1
  1.9162
1
1.9552
1
  1.9636
1
1.9652
1
  1.9184
1
1.9454
1
B1B95 1.7639
1
  1.8275
1
1.9216
1
1.8954
1
1.8975
1
1.9396
1
1.9209
1
1.9209
1
1.8962
1
  1.9449
1
  1.9070
1
1.9396
1
    1.9234
1
  1.9069
1
1.9290
1
B3LYP 1.7654
1
1.8771
1
1.8251
1
1.9194
1
1.8916
1
1.8916
1
1.9404
1
1.9177
1
1.9178
1
1.8898
1
1.9336
1
2.1672
3
1.9591
3
1.9004
1
1.9382
1
1.9415
1
1.9440
1
1.9461
1
1.9444
1
1.9026
1
1.9283
1
B3LYPultrafine   1.8783
1
    1.8905
1
1.8898
1
1.9387
1
1.9173
1
      1.9485
1
  1.9000
1
1.9384
1
  1.9425
1
2.1206
3
  1.9026
1
1.9283
1
B3PW91 1.7659
1
1.8815
1
1.8316
1
1.9218
1
1.8948
1
1.8948
1
1.9416
1
1.9214
1
1.9214
1
1.8946
1
  1.9512
1
  1.9056
1
1.9420
1
  1.9450
1
    1.9072
1
1.9311
1
mPW1PW91 1.7632
1
1.8739
1
1.8259
1
1.9165
1
1.8901
1
1.8901
1
1.9367
1
1.9166
1
1.9169
1
1.8902
1
  1.9462
1
  1.9009
1
1.9374
1
  1.9403
1
1.9429
1
  1.9030
1
1.9267
1
M06-2X 1.7571
1
1.8622
1
1.9941
3
1.9026
1
2.0722
3
1.8770
1
1.9225
1
1.9043
1
1.9043
1
1.8793
1
  1.9339
1
  1.8901
1
1.9263
1
  1.9254
1
1.9309
1
  1.8908
1
1.9172
1
PBEPBE 1.7723
1
1.8971
1
1.8409
1
1.9379
1
1.9081
1
1.9081
1
1.9545
1
1.9320
1
1.9320
1
1.9037
1
1.9476
1
1.9633
1
1.9644
3
1.9159
1
1.9522
1
  1.9584
1
1.9608
1
  1.9175
1
1.9414
1
PBEPBEultrafine   1.8977
1
    1.9065
1
1.9065
1
1.9529
1
1.9315
1
      1.9632
1
  1.9145
1
1.9530
1
  1.9572
1
1.9618
1
  1.9175
1
1.9414
1
PBE1PBE 1.7620
1
  1.8234
1
1.9159
1
2.0860
3
1.8890
1
1.9362
1
1.9154
1
1.9154
1
1.8895
1
  1.9442
1
  1.9000
1
1.9356
1
  1.9395
1
1.9420
1
  1.9013
1
1.9249
1
HSEh1PBE 1.7619
1
2.0708
3
1.8227
1
1.9157
1
2.0848
3
1.8886
1
2.1493
3
1.9152
1
1.9152
1
1.8890
1
  1.9439
1
  1.9000
1
2.1423
3
  1.9391
1
1.9415
1
  1.9009
1
1.9246
1
TPSSh   1.8859
1
1.8335
1
1.9252
1
1.9468
3
1.8980
1
1.9644
3
1.9237
1
  1.9458
3
  1.9527
1
  1.9083
1
1.9674
3
  1.9479
1
1.9494
1
  1.9097
1
1.9331
1
wB97X-D     1.9136
3
  1.9472
3
  1.9656
3
  1.9612
3
    1.9739
3
  1.9656
3
1.9599
3
    1.9594
3
     
B97D3   1.9489
3
    1.9568
3
  1.9719
3
  1.9691
3
  1.9697
3
      1.9756
3
    2.2620
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 cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1.7495
1
1.8955
1
1.8499
1
1.9397
1
1.9700
3
1.9198
1
1.9833
1
1.9812
3
1.9448
1
1.9235
1
  2.2299
3
1.9956
3
1.9313
1
1.9543
1
1.9941
1
1.9891
1
1.9654
1
1.9995
1
1.9298
1
1.9716
1
MP2=FULL 1.7338
1
1.8810
1
1.8307
1
1.9296
1
1.8934
1
1.8980
1
1.9453
1
1.9271
1
1.9271
1
1.8849
1
  1.9602
1
  1.9124
1
1.9241
1
1.9272
1
1.9493
1
1.9410
1
1.7434
1
1.9092
1
1.9314
1
MP3         1.9124
1
  1.9668
3
        1.9683
1
  1.9252
1
1.9706
1
        1.9233
1
1.9616
1
MP3=FULL         1.9458
3
  1.9572
3
        1.9493
1
  1.9060
1
1.9365
1
        1.9028
1
1.9202
1
MP4   1.9078
1
    1.9241
1
    1.9485
1
1.9485
1
    1.9817
1
  1.9365
1
2.2088
3
  1.9962
1
2.0061
1
  1.9346
1
1.9759
1
MP4=FULL   1.8940
1
    1.9000
1
      1.9286
1
        1.9153
1
1.9492
1
  1.9515
1
1.9406
1
  1.9118
1
1.9317
1
B2PLYP 1.7573
1
1.8816
1
1.8305
1
1.9228
1
2.0920
3
1.8968
1
1.9519
1
1.9232
1
1.9232
1
1.9000
1
  1.9549
1
  1.9075
1
1.9779
3
  1.9559
1
1.9599
1
  1.9088
1
1.9387
1
B2PLYP=FULL 1.7584
1
1.9004
1
1.8245
1
1.9197
1
1.9069
1
1.8900
1
1.9386
1
1.9180
1
1.9180
1
1.8857
1
  1.9494
1
  1.9013
1
1.9388
1
  1.9434
1
1.9423
1
  1.9025
1
1.9268
1
Configuration interaction CID   1.8869
1
1.8448
1
1.9328
1
1.9125
1
    1.9381
1
                      1.9237
1
1.9609
1
CISD   1.8909
1
1.8479
1
1.9354
1
1.9144
1
    1.9397
1
                      1.9255
1
1.9622
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 cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   1.8987
1
1.8531
1
1.9415
1
1.9202
1
1.9202
1
1.9787
1
1.9450
1
1.9450
1
1.9337
1
  1.9762
1
  1.9330
1
1.9777
1
  1.9852
1
1.9934
1
  1.9311
1
1.9688
1
QCISD(T)         1.9197
1
    1.9458
1
      1.9779
1
  1.9332
1
1.9802
1
  1.9873
1
1.9979
1
  1.9312
1
1.9712
1
QCISD(T)=FULL         1.8966
1
  1.9391
1
            1.9123
1
1.9446
1
1.9187
1
1.9438
1
1.9329
1
1.7368
1
1.9086
1
1.9278
1
QCISD(TQ)         1.9170
1
  1.9758
1
            1.9307
1
1.9779
1
1.9897
1
1.9831
1
1.9942
1
1.9942
1
   
QCISD(TQ)=FULL         1.8942
1
  1.9355
1
            1.9097
1
1.9425
1
1.9163
1
1.9405
1
1.9298
1
     
Coupled Cluster CCD   1.8885
1
1.8463
1
1.9350
1
1.9067
1
1.9151
1
1.9726
1
1.9409
1
1.9410
1
1.9297
1
  1.9721
1
  1.9280
1
1.9742
1
  1.9789
1
1.9887
1
  1.9262
1
1.9653
1
CCSD         1.9172
1
    1.9430
1
  1.9313
1
  1.9741
1
  1.9304
1
1.9759
1
1.9866
1
1.9814
1
1.9907
1
1.9902
1
1.9286
1
1.9669
1
CCSD=FULL         1.8949
1
        1.8801
1
  1.9545
1
  1.9101
1
1.9413
1
1.9145
1
1.9396
1
1.9278
1
1.7375
1
1.9073
1
1.9254
1
CCSD(T)   1.8987
1
    1.9194
1
1.9194
1
1.9792
1
1.9454
1
1.9454
1
  1.9825
1
1.9774
1
  1.9326
1
1.9794
1
1.9919
1
1.9861
1
1.9966
1
1.9967
1
1.9308
1
1.9703
1
CCSD(T)=FULL         1.8964
1
            1.9570
1
  1.9119
1
1.9441
1
1.9181
1
1.9431
1
1.9322
1
1.7369
1
1.9082
1
1.9273
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 cc-pCVDZ cc-pCVTZ

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         2.0007
1
1.9799
1
1.9139
1
1.8952
1
1.9480
1
1.9308
1
density functional B1B95         1.9934
1
1.9720
1
       
B3LYP         1.9960
1
1.9760
1
1.9371
1
1.9160
1
1.9477
1
1.9349
1
Moller Plesset perturbation MP2         2.0154
1
1.9990
1
1.9415
1
1.9214
1
1.9603
1
1.9642
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.