National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.G.1.a.

Comparison of levels of theory for F-Cl


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 AM1 1.6786
12
PM3 1.6804
13
PM6 1.6657
15
composite G2 1.7406
11
G3 1.7272
12
G3B3 1.7346
15
G4 1.6633
14
CBS-Q 1.7236
15

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-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 1.8526
20
1.8441
20
1.7220
15
1.8505
18
1.7180
15
1.7180
15
1.7390
14
1.7397
15
1.7397
15
1.6960
15
1.5601
2
1.7176
15
1.7233
15
1.6959
15
1.5786
7
1.7334
15
1.7042
15
1.5785
7
1.6362
4
1.6084
13
1.6157
3
1.6248
1
1.6145
12
ROHF         1.5311
1
                          1.6426
3
1.6144
3
     
density functional LSDA 1.8663
14
1.7090
14
1.6914
14
1.8631
15
1.7171
15
1.7171
15
1.6956
14
1.7071
14
1.7429
15
1.6593
14
  1.7390
6
1.7013
14
1.6724
14
  1.7040
14
1.6860
7
  1.6739
4
1.6843
7
1.6687
3
  1.6951
6
SVWN   1.8396
15
    1.7278
14
1.7134
6
1.7299
15
1.7422
6
1.7422
6
1.6945
6
  1.7420
9
1.7350
6
1.7070
6
  1.7347
6
1.7093
6
  1.6865
3
1.6950
6
1.6687
3
  1.6951
6
BLYP 1.9256
14
1.9124
20
1.7989
15
1.9442
10
1.7292
15
1.7836
15
1.8012
15
1.8362
10
1.8153
15
1.7623
15
  1.8015
6
1.8055
15
1.7766
15
  1.7832
8
1.7693
6
  1.7274
4
1.7401
7
1.7298
3
  1.7546
6
B1B95 1.8611
14
1.7400
15
1.7243
15
1.8542
15
1.7143
15
1.7149
15
1.6844
14
1.7360
15
1.7360
15
1.6949
15
  1.7263
6
1.7338
15
1.6595
14
1.5306
1
1.6921
14
1.7017
15
1.5311
1
1.6695
4
1.6762
7
1.6585
3
  1.6854
6
B3LYP 1.8780
14
1.8497
15
1.7498
15
1.8764
15
1.6960
14
1.7389
15
1.7505
15
1.7629
15
1.7731
13
1.7182
15
1.6447
2
1.7592
15
1.7581
15
1.7277
15
1.6550
7
1.7591
14
1.7288
15
1.6552
7
1.6905
4
1.6849
13
1.6852
3
1.6775
1
1.6882
12
B3LYPultrafine   1.8391
6
    1.7387
15
1.7299
6
1.7453
6
1.7572
6
      1.7537
6
1.7516
6
1.7142
7
  1.7505
6
1.7491
15
  1.7042
3
1.7115
6
1.6850
3
  1.7112
6
B3PW91 1.8732
12
1.8387
15
1.7378
15
1.8659
15
1.7267
15
1.7267
15
1.6969
14
1.7483
15
1.7588
13
1.7063
15
  1.7388
6
1.7452
15
1.7132
15
  1.7235
8
1.6990
7
  1.6795
4
1.6875
7
1.6712
3
  1.6978
6
mPW1PW91 1.8632
12
1.8262
15
1.7381
13
1.8547
15
1.7171
15
1.7171
15
1.6873
14
1.7375
15
1.7376
15
1.6970
15
  1.7289
6
1.7353
15
1.6633
14
  1.7141
8
1.7016
6
  1.6721
4
1.6792
7
1.6625
3
  1.6888
6
M06-2X 1.8594
6
1.7931
6
1.6831
15
1.8162
6
1.6989
15
1.6942
6
1.7050
6
1.7158
6
1.7158
6
1.6711
7
  1.7120
6
1.7133
6
1.6766
7
  1.7121
6
1.6782
7
  1.6622
4
1.6686
7
1.6530
3
  1.6773
6
PBEPBE 1.9121
12
1.8883
14
1.7839
13
1.9232
13
1.7587
15
1.7587
15
1.7341
14
1.7872
15
1.7872
15
1.7386
15
1.6665
2
1.7755
6
1.7801
15
1.7083
14
1.5636
1
1.7700
6
1.7325
7
1.5637
1
1.7071
4
1.7192
7
1.7049
3
  1.7300
6
PBEPBEultrafine   1.8727
6
    1.7343
8
1.7491
6
1.7664
6
1.7802
6
      1.7754
6
1.7724
6
1.7421
6
  1.7701
6
1.7445
6
  1.7248
3
1.7304
6
1.7048
3
  1.7298
6
PBE1PBE 1.8797
6
1.7222
6
1.7222
6
1.8376
6
1.7150
15
1.7076
6
1.7202
6
1.7320
6
1.7320
6
1.6919
6
  1.7273
6
1.7290
6
1.6978
6
  1.7267
6
1.6999
6
  1.6819
3
1.6874
6
1.6609
3
  1.6871
6
HSEh1PBE 1.8820
6
1.8280
15
1.7255
6
1.8406
6
1.7178
15
1.7104
6
1.7262
15
1.7355
6
1.7355
6
1.6944
6
  1.7308
6
1.7320
6
1.7043
15
  1.7297
6
1.7031
6
  1.6732
4
1.6805
7
1.6638
3
  1.6902
6
TPSSh 1.9053
6
1.8445
6
1.7501
6
1.8628
6
1.7041
15
1.7325
6
1.7127
15
1.7586
6
1.7586
6
1.6897
15
  1.7536
6
1.7541
6
1.6950
15
  1.7509
6
1.7245
6
  1.7061
3
1.7117
6
1.6840
3
  1.7113
6
wB97X-D 1.8787
6
1.8107
6
1.7309
20
1.8320
6
1.7251
20
1.7070
6
1.7187
6
1.7292
6
1.7354
20
1.6913
6
  1.7256
6
1.7266
6
1.7183
20
  1.7257
6
1.7193
20
  1.6818
3
1.6875
6
1.6614
3
  1.6872
6
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-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 7.6281
6
1.8714
15
1.7471
15
1.8809
14
1.6991
15
1.6894
14
1.7315
15
1.7129
15
1.7130
14
1.6660
13
  1.7349
15
1.7151
14
1.6688
14
1.6296
1
1.7421
14
1.7153
10
1.6302
1
1.6942
4
1.6836
15
1.6689
3
1.6745
1
1.6706
12
MP2=FULL 7.3738
11
1.8700
14
1.7572
13
1.8747
12
1.6858
14
1.6868
14
1.7291
15
1.7116
14
1.7149
12
1.6613
13
  1.7481
6
1.7140
13
1.6661
14
1.6269
1
1.7275
12
1.6959
7
  1.6982
3
1.6808
15
1.6639
3
1.6745
1
1.6693
12
ROMP2                                     1.6985
3
1.6630
3
1.6690
3
  1.6626
3
MP3         1.6772
14
  1.6945
15
        1.7261
6
1.7410
6
1.6858
6
        1.6883
3
1.6682
7
1.6502
3
  1.6755
6
MP3=FULL   1.8958
6
1.7458
6
1.8896
6
1.6882
15
1.7100
6
1.6954
15
1.7337
6
1.7337
6
1.6835
6
  1.7249
6
1.7403
6
1.6830
6
  1.7279
6
1.6835
6
  1.6874
3
1.6730
6
1.6453
3
  1.6739
6
MP4   1.9710
8
    1.7351
14
    1.6886
1
1.7724
13
    1.7780
6
1.7777
6
1.7394
9
  1.7772
6
1.6973
3
  1.7059
4
1.7079
7
1.6862
3
  1.7185
6
MP4=FULL   1.9425
6
    1.7408
6
      1.7791
6
      1.7770
6
1.7257
6
  1.7750
6
1.6912
3
  1.7132
3
1.7154
6
1.6802
3
  1.7175
6
B2PLYP 1.9298
6
1.8488
6
1.7485
6
1.8726
6
1.7308
15
1.7295
6
1.7483
6
1.7589
6
1.7589
6
1.7003
7
  1.7556
6
1.7547
6
1.6918
15
  1.7545
6
1.7108
7
  1.7023
3
1.7088
6
1.6804
3
  1.7084
6
B2PLYP=FULL 1.9298
6
1.8488
6
1.7484
6
1.8726
6
1.7288
6
1.7288
6
1.7476
6
1.7585
6
1.7585
6
1.7104
6
  1.7553
6
1.7545
6
1.7186
6
  1.7539
6
1.7223
6
  1.7022
3
1.7079
6
1.6789
3
  1.7080
6
B2PLYP=FULLultrafine 1.9296
6
1.8489
6
1.7483
6
1.8727
6
1.7216
7
1.7287
6
1.7476
6
1.7584
6
1.7584
6
1.7102
6
  1.7552
6
1.7545
6
1.7185
6
  1.7538
6
1.7221
6
  1.7022
3
1.7078
6
1.6788
3
  1.7079
6
Configuration interaction CID   1.8333
13
1.7380
13
1.8414
13
1.6549
14
    1.6676
13
                    1.6655
3
1.6479
7
1.6284
3
  1.6533
6
CISD   1.8302
13
1.7348
13
1.8109
12
1.6563
14
    1.6706
12
                    1.6613
4
1.6491
7
1.6295
3
  1.6544
6
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-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   1.9064
10
1.7639
13
1.9304
8
1.6865
13
1.6897
12
1.7352
14
1.7488
14
1.7679
10
1.6704
8
  1.7383
6
1.7518
14
1.6685
8
  1.7413
6
1.6890
7
  1.6860
4
1.6780
7
1.6591
3
  1.6856
6
QCISD(T)         1.7651
9
    1.7581
7
      1.7606
6
1.8078
8
1.7517
8
  1.7931
8
1.7546
5
  1.7046
4
1.6942
7
1.6744
3
  1.7029
6
QCISD(T)=FULL         1.7325
6
  1.7502
6
          1.7706
6
1.7104
6
  1.7570
6
1.6790
3
  1.7106
3
1.6997
6
1.6688
3
  1.7012
6
Coupled Cluster CCD   1.8758
13
1.7560
13
1.8790
13
1.6759
14
1.6799
12
1.7210
13
1.6952
13
1.7073
7
1.6642
7
  1.7252
6
1.7006
13
1.6628
7
  1.7543
8
1.6654
7
  1.6778
4
1.6682
7
1.6505
3
1.6738
1
1.6679
7
CCSD         1.6852
9
    1.6753
1
  1.6830
7
  1.7322
6
1.7442
6
1.6818
7
  1.7352
6
1.6840
7
  1.6832
4
1.6732
7
1.6553
3
  1.6809
6
CCSD=FULL         1.7036
7
        1.6783
7
  1.7308
6
1.7433
6
1.6789
7
  1.7330
6
1.6795
7
  1.6927
3
1.6781
6
1.6500
3
  1.6788
6
CCSD(T)   1.7868
1
    1.7179
8
1.7247
7
1.6785
1
1.7551
7
1.6886
1
  1.6422
1
1.7572
6
1.7934
9
1.7384
9
  1.7798
9
1.7401
9
  1.7030
4
1.6737
12
1.6722
3
1.6915
1
1.6911
7
CCSD(T)=FULL         1.7218
7
            1.7556
6
1.7571
7
1.6983
7
  1.7437
7
1.6683
4
  1.7021
4
1.6703
12
1.6666
3
1.6902
1
1.6894
7
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-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

average calculated bond lengths (Å)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.8793
13
1.7301
14
1.8756
13
1.7317
14
1.8556
13
1.8548
13
density functional B1B95 1.8423
2
1.6710
2
       
B3LYP 1.9082
14
1.7631
14
1.9043
14
1.7633
14
1.9112
14
1.9106
14
wB97X-D 1.8548
6
1.7229
6
1.8513
6
1.7244
6
1.8572
6
1.8561
6
Moller Plesset perturbation MP2 1.8838
7
1.7233
13
1.9177
8
1.7237
13
1.8960
7
1.9332
8
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.