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Release 18October 2016
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 1.6797
16
PM3 1.6799
17
PM6 1.6633
19
composite G2 1.7151
15
G3 1.7066
16
G3B3 1.7288
19
G4 1.6703
18
CBS-Q 1.7082
19

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 aug-cc-pCVTZ
hartree fock HF 1.8365
24
1.8364
21
1.7033
19
1.8427
19
1.6998
19
1.6998
19
1.7169
18
1.7200
19
1.7200
19
1.6779
19
1.5703
3
1.7008
19
1.7082
19
1.6783
19
1.5801
8
1.7155
19
1.6850
19
1.5799
8
1.6353
5
1.6070
14
1.6086
4
1.6326
2
1.6126
13
1.5874
1
ROHF         1.5311
1
                          1.6426
3
1.6144
3
1.5874
1
    1.5874
1
density functional LSDA 1.8751
18
1.7095
18
1.6958
18
1.8664
19
1.7141
19
1.7141
19
1.7032
18
1.7152
18
1.7430
19
1.6639
18
1.6834
1
1.7412
10
1.7080
18
1.6787
18
  1.7118
18
1.6930
11
  1.6816
5
1.6836
8
1.6716
4
1.7360
1
1.6928
7
1.6812
1
SVWN   1.8416
19
    1.7222
18
1.7091
10
1.7300
19
1.7428
10
1.7428
10
1.6886
10
1.6834
1
1.7420
9
1.7337
10
1.7044
10
  1.7365
10
1.7077
10
  1.6929
4
1.6927
7
1.6716
4
1.7360
1
1.6928
7
1.6812
1
BLYP 1.9364
18
1.9154
24
1.7966
19
1.9591
14
1.7385
19
1.7815
19
1.8035
19
1.8323
14
1.8169
19
1.7604
19
1.7692
1
1.8114
10
1.8056
19
1.7769
19
  1.7947
12
1.7751
10
  1.7401
5
1.7427
8
1.7384
4
1.8138
1
1.7554
7
1.7642
1
B1B95 1.8666
18
1.7309
19
1.7185
19
1.8539
19
1.7094
19
1.7099
19
1.6906
18
1.7337
19
1.7337
19
1.6897
19
1.6687
1
1.7245
10
1.7307
19
1.6646
18
1.5306
1
1.6986
18
1.6983
19
1.5311
1
1.6765
5
1.6747
8
1.6601
4
1.7237
1
1.6823
7
1.6646
1
B3LYP 1.8849
18
1.8495
19
1.7452
19
1.8774
19
1.7015
18
1.7351
19
1.7500
19
1.7622
19
1.7699
17
1.7143
19
1.6650
3
1.7593
19
1.7563
19
1.7255
19
1.6616
8
1.7584
18
1.7273
19
1.6618
8
1.6996
5
1.6860
14
1.6892
4
1.7172
2
1.6891
13
1.7011
1
B3LYPultrafine   1.8429
10
    1.7348
19
1.7260
10
1.7463
10
1.7581
10
    1.7056
1
1.7558
10
1.7508
10
1.7152
11
  1.7527
10
1.7433
19
  1.7121
4
1.7099
7
1.6892
4
1.7564
1
1.7096
7
1.7017
1
B3PW91 1.8808
16
1.8383
19
1.7329
19
1.8670
19
1.7225
19
1.7225
19
1.7042
18
1.7472
19
1.7550
17
1.7021
19
1.6851
1
1.7393
10
1.7431
19
1.7104
19
  1.7284
12
1.7006
11
  1.6874
5
1.6866
8
1.6737
4
1.7400
1
1.6953
7
1.6811
1
mPW1PW91 1.8694
16
1.8249
19
1.7296
17
1.8549
19
1.7126
19
1.7126
19
1.6938
18
1.7358
19
1.7358
19
1.6923
19
1.6719
1
1.7277
10
1.7327
19
1.6687
18
  1.7180
12
1.6972
10
  1.6789
5
1.6777
8
1.6638
4
1.7265
1
1.6857
7
1.6678
1
M06-2X 1.8497
10
1.7852
10
1.6821
19
1.8133
10
1.6935
19
1.6858
10
1.6991
10
1.7099
10
1.7099
10
1.6657
11
1.6507
1
1.7063
10
1.7068
10
1.6730
11
  1.7069
10
1.6750
11
  1.6665
5
1.6661
8
1.6520
4
1.6980
1
1.6732
7
1.6495
1
PBEPBE 1.9236
16
1.8913
18
1.7777
17
1.9290
17
1.7559
19
1.7559
19
1.7440
18
1.7878
19
1.7878
19
1.7359
19
1.6885
3
1.7817
10
1.7796
19
1.7165
18
1.5636
1
1.7759
10
1.7390
11
1.5637
1
1.7177
5
1.7200
8
1.7107
4
1.7834
1
1.7293
7
1.7280
1
PBEPBEultrafine   1.8840
10
    1.7379
12
1.7476
10
1.7711
10
1.7841
10
    1.7325
1
1.7816
10
1.7744
10
1.7431
10
  1.7759
10
1.7468
10
  1.7334
4
1.7296
7
1.7105
4
1.7824
1
1.7291
7
1.7277
1
PBE1PBE 1.8819
10
1.7129
10
1.7129
10
1.8442
10
1.7104
19
1.7017
10
1.7178
10
1.7297
10
1.7297
10
1.6843
10
1.6693
1
1.7257
10
1.7256
10
1.6926
10
  1.7254
10
1.6952
10
  1.6875
4
1.6841
7
1.6619
4
1.7240
1
1.6838
7
1.6651
1
HSEh1PBE 1.8846
10
1.8269
19
1.7165
10
1.8478
10
1.7133
19
1.7047
10
1.7245
19
1.7336
10
1.7336
10
1.6870
10
1.6736
1
1.7297
10
1.7289
10
1.7011
19
  1.7288
10
1.6987
10
  1.6802
5
1.6791
8
1.6652
4
1.7283
1
1.6870
7
1.6694
1
TPSSh 1.9143
10
1.8512
10
1.7430
10
1.8748
10
1.7081
19
1.7287
10
1.7203
19
1.7597
10
1.7597
10
1.6923
19
1.7050
1
1.7560
10
1.7537
10
1.6995
19
1.7074
1
1.7531
10
1.7228
10
1.7079
1
1.7144
4
1.7099
7
1.6881
4
1.7607
1
1.7095
7
1.7003
1
wB97X-D 1.8791
10
1.8109
10
1.7259
24
1.8372
10
1.7199
24
1.7017
10
1.7279
24
1.7274
10
1.7337
24
1.6841
10
1.6705
1
1.7320
24
1.7309
24
1.7129
24
1.6726
1
1.7248
10
1.7142
24
1.6721
1
1.6874
4
1.6845
7
1.6626
4
1.7228
1
1.6841
7
1.6662
1
B97D3 1.9582
1
1.7912
21
1.7869
1
1.9297
1
1.7416
21
1.7615
1
1.7894
1
1.8092
1
1.7521
21
1.7302
1
1.7355
1
1.7986
1
1.7963
1
1.7469
1
1.7371
1
1.7904
1
1.7364
21
1.7381
1
1.7652
1
1.7271
1
1.7298
1
1.7905
1
1.7266
1
1.7298
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 cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Moller Plesset perturbation MP2 6.7845
7
1.9327
18
1.7450
19
1.9687
17
1.7048
19
1.6976
18
1.7390
19
1.7261
19
1.7269
18
1.6726
17
1.7204
1
1.7436
19
1.7270
18
1.6772
18
1.6705
2
1.7507
18
1.7157
14
1.6720
2
1.7107
5
1.6849
16
1.6800
4
1.7394
2
1.6732
13
1.7133
1
MP2=FULL 6.9036
12
1.9235
17
1.7525
17
1.9559
16
1.6941
18
1.6949
18
1.7365
19
1.7253
18
1.7295
16
1.6675
17
1.7162
1
1.7586
10
1.7267
17
1.6743
18
1.6669
2
1.7401
16
1.7011
11
1.7083
1
1.7177
4
1.6820
16
1.6745
4
1.7389
2
1.6718
13
1.7111
1
ROMP2                                     1.6985
3
1.6630
3
1.6799
4
  1.6626
3
1.7115
1
MP3         1.6807
18
  1.6978
19
      1.6609
1
1.7193
10
1.7341
10
1.6766
10
        1.6973
4
1.6665
8
1.6514
4
1.7411
1
1.6724
7
1.6548
1
MP3=FULL   1.8750
10
1.7297
10
1.8862
10
1.6886
19
1.7019
10
1.6979
19
1.7270
10
1.7270
10
1.6722
10
1.6577
1
1.7180
10
1.7333
10
1.6737
10
  1.7239
10
1.6804
7
  1.6962
4
1.6699
7
1.6464
4
1.7395
1
1.6707
7
1.6525
1
MP4   1.9710
8
    1.7359
18
    1.6886
1
1.7805
17
  1.7441
1
1.7910
10
1.7835
10
1.7346
13
  1.7894
10
1.7123
4
  1.7238
5
1.7097
8
1.6984
4
1.8263
1
1.7188
7
1.7343
1
MP4=FULL   1.9425
6
    1.7383
10
      1.7889
10
      1.7826
10
1.7229
10
  1.7867
10
1.7052
4
  1.7333
4
1.7155
7
1.6914
4
1.8249
1
1.7178
7
1.7331
1
B2PLYP 1.9476
9
1.8767
10
1.7426
10
1.9140
10
1.7293
19
1.7272
10
1.7522
10
1.7629
10
1.7629
10
1.6999
11
1.7149
1
1.7611
10
1.7565
10
1.6968
19
  1.7601
10
1.7153
11
  1.7150
4
1.7082
7
1.6876
4
1.7773
1
1.7077
7
1.7091
1
B2PLYP=FULL 1.9479
9
1.8768
10
1.7425
10
1.9139
10
1.7263
10
1.7263
10
1.7515
10
1.7624
10
1.7624
10
1.7052
10
1.7138
1
1.7607
10
1.7563
10
1.7169
10
  1.7594
10
1.7219
10
  1.7149
4
1.7072
7
1.6860
4
1.7771
1
1.7073
7
1.7086
1
B2PLYP=FULLultrafine 1.9476
9
1.8769
10
1.7424
10
1.9139
10
1.7219
11
1.7263
10
1.7514
10
1.7623
10
1.7623
10
1.7051
10
1.7147
1
1.7606
10
1.7563
10
1.7168
10
  1.7594
10
1.7218
10
  1.7148
4
1.7073
7
1.6860
4
1.7767
1
1.7074
7
1.7089
1
Configuration interaction CID   1.8190
17
1.7238
17
1.8346
17
1.6575
18
    1.6713
17
    1.6296
1
              1.6713
4
1.6450
8
1.6273
4
1.7023
1
1.6491
7
1.6237
1
CISD   1.8185
17
1.7220
17
1.8130
16
1.6588
18
    1.6743
16
    1.6319
1
              1.6674
5
1.6463
8
1.6286
4
1.7056
1
1.6504
7
1.6256
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 cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ
Quadratic configuration interaction QCISD   1.9121
11
1.7540
17
1.9329
9
1.6899
17
1.6925
16
1.7328
18
1.7450
18
1.7576
14
1.6700
12
1.6710
1
1.7329
10
1.7479
18
1.6701
12
  1.7382
10
1.6851
11
  1.6952
5
1.6761
8
1.6604
4
1.7492
1
1.6823
7
1.6641
1
QCISD(T)         1.7523
13
    1.7621
11
    1.7068
1
1.7611
10
1.7945
12
1.7339
12
  1.7837
12
1.7481
6
  1.7186
5
1.6943
8
1.6804
4
1.8003
1
1.7015
7
1.6984
1
QCISD(T)=FULL         1.7275
10
  1.7501
10
      1.7022
1
  1.7691
10
1.7040
10
1.6903
1
1.7591
10
1.6862
4
1.6911
1
1.7264
4
1.6983
7
1.6745
4
1.7984
1
1.6998
7
1.6954
1
Coupled Cluster CCD   1.8648
17
1.7439
17
1.8776
17
1.6796
18
1.6830
16
1.7190
17
1.7009
17
1.7116
11
1.6630
11
1.6613
1
1.7199
10
1.7058
17
1.6632
11
  1.7436
12
1.6663
11
  1.6865
5
1.6665
8
1.6517
4
1.7059
2
1.6661
8
1.6551
1
CCSD         1.6890
13
    1.6753
1
  1.6767
11
1.6670
1
1.7270
10
1.7385
10
1.6772
11
1.6587
1
1.7323
10
1.6828
8
1.6586
1
1.6925
5
1.6715
8
1.6566
4
1.7473
1
1.6778
7
1.6604
1
CCSD=FULL         1.7002
11
        1.6715
11
1.6630
1
1.7254
10
1.7377
10
1.6741
11
1.6543
1
1.7300
10
1.6781
8
1.6535
1
1.7016
4
1.6749
7
1.6512
4
1.7451
1
1.6756
7
1.6575
1
CCSD(T)   1.7868
1
    1.7190
12
1.7234
11
1.7266
2
1.7592
11
1.7479
2
1.7049
1
1.6732
2
1.7576
10
1.7848
13
1.7252
13
1.6928
1
1.7742
13
1.7374
10
1.6938
1
1.7173
5
1.6751
13
1.6781
4
1.7464
2
1.6912
8
1.6961
1
CCSD(T)=FULL         1.7203
11
          1.6994
1
1.7558
10
1.7598
11
1.6959
11
1.6880
1
1.7491
11
1.6758
5
1.6877
1
1.7163
5
1.6716
13
1.6723
4
1.7447
2
1.6894
8
1.6940
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 cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-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 1.8537
17
1.7117
18
1.8637
14
1.7131
18
1.8450
14
1.8348
17
density functional B1B95 1.8423
2
1.6710
2
       
B3LYP 1.9096
18
1.7601
18
1.9059
18
1.7606
18
1.9139
18
1.9139
18
wB97X-D 1.8639
10
1.7219
10
1.8605
10
1.7232
10
1.8679
10
1.8675
10
Moller Plesset perturbation MP2 1.8838
7
1.7367
17
1.9177
8
1.7372
17
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.