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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 C-S


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 1.6098
29
PM3 1.6150
25
PM6 1.7203
134
composite G2 1.7704
107
G3 1.7681
126
G3B3 1.7849
134
G3MP2 1.7381
7
G4 1.7771
133
CBS-Q 1.7594
69

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 Sadlej_pVTZ
hartree fock HF 1.7560
124
1.8356
134
1.7636
126
1.8275
125
1.7671
136
1.7639
124
1.7095
44
1.7652
126
1.7649
125
1.7605
126
1.7762
112
1.7331
135
1.7706
126
1.7622
124
1.6504
24
1.7719
126
1.7614
125
1.6211
15
1.7036
2
1.6987
23
1.7009
2
1.6240
4
1.6483
6
1.8117
2
ROHF 1.6293
4
1.7089
7
1.6617
8
1.7088
7
1.6279
9
1.6681
8
1.6675
8
1.6658
8
1.6452
7
1.6020
4
  1.7027
3
1.6735
8
1.6635
8
1.6333
6
1.6536
7
1.6424
7
1.6328
6
  1.5895
1
    1.8030
1
 
density functional LSDA 1.7873
132
1.8285
131
1.7674
130
1.8287
133
1.7652
133
1.7665
131
1.7660
131
1.7648
131
1.7667
129
1.7565
131
  1.6771
11
1.7698
130
1.7572
131
1.5937
4
1.7691
129
1.6536
17
1.5874
4
1.7023
2
1.6484
4
1.7945
1
1.8070
1
1.7124
3
 
SVWN   1.7649
124
    1.7716
119
1.6782
11
1.7214
124
1.6736
11
1.6740
11
1.6694
11
  1.7312
126
1.6819
11
1.6690
11
  1.6811
11
1.6675
11
  1.7979
1
1.6484
4
1.7945
1
1.8070
1
1.7124
3
 
BLYP 1.8247
124
1.8798
125
1.7867
73
1.8770
125
1.7888
139
1.8068
126
1.8062
124
1.7825
73
1.8062
125
1.7971
125
  1.7106
11
1.8094
123
1.7981
123
  1.8287
106
1.7342
7
  1.7370
2
1.6770
4
1.8456
1
1.8556
1
1.7581
3
 
B1B95 1.7828
122
1.8247
122
1.7671
122
1.8286
122
1.7639
122
1.7655
122
1.7659
124
1.7642
122
1.7645
122
1.7575
120
  1.6791
11
1.7689
122
1.7573
122
1.5808
6
1.7766
115
1.7171
45
1.5932
4
1.7039
2
1.6164
6
1.7019
2
1.6286
4
1.6449
6
 
B3LYP 1.7976
125
1.8559
134
1.7857
125
1.8498
126
1.7879
133
1.7842
126
1.7856
131
1.7830
126
1.7025
30
1.7787
134
1.7914
102
1.7431
135
1.7880
126
1.7779
122
1.6273
15
1.7472
53
1.7755
133
1.6250
15
1.7197
2
1.7097
23
1.7157
2
1.6393
4
1.6567
6
1.8234
2
B3LYPultrafine   1.7854
7
    1.7834
123
1.7244
7
1.8001
34
1.7218
7
      1.7254
7
1.6967
11
1.7861
58
  1.6966
11
1.7740
136
  1.8266
1
1.6617
4
1.8250
1
1.8352
1
1.7416
3
 
B3PW91 1.7172
30
1.8421
125
1.7741
126
1.8367
126
1.7930
125
1.7920
126
1.7512
73
1.7711
125
1.6941
30
1.7648
125
  1.6863
11
1.7767
126
1.7652
123
  1.7937
106
1.7494
19
  1.7112
2
1.6560
4
1.8127
1
1.8225
1
1.7318
3
 
mPW1PW91 1.7057
31
1.8342
125
1.7084
37
1.8307
125
1.7684
126
1.7677
125
1.7677
126
1.7668
126
1.7670
125
1.7607
125
  1.6831
11
1.7706
123
1.7213
52
  1.7849
112
1.6952
12
  1.7074
2
1.6530
4
1.8085
1
1.8178
1
1.7287
3
 
M06-2X 1.6739
11
1.7319
11
1.7276
72
1.7309
11
1.7271
124
1.6810
11
1.6801
11
1.6784
11
1.6786
11
1.7274
24
  1.6814
11
1.6843
11
1.7277
24
  1.6847
11
1.7272
24
  1.7085
2
1.6520
4
1.8126
1
1.8215
1
1.7318
3
 
PBEPBE 1.7290
31
1.8569
125
1.6937
25
1.7568
25
1.7857
124
1.7862
125
1.7858
125
1.7849
125
1.7854
125
1.7781
123
1.7929
102
1.6978
11
1.7879
119
1.7790
125
1.5967
6
1.7387
14
1.7632
41
1.5922
6
1.7221
2
1.6137
8
1.8239
1
1.6543
3
1.6698
5
1.8215
2
PBEPBEultrafine   1.7861
7
    1.7974
116
1.7264
7
1.7262
7
1.7239
7
      1.7274
7
1.7006
11
1.6901
11
  1.7002
11
1.6887
11
  1.8242
1
1.6675
4
1.8239
1
1.8329
1
1.7408
3
 
PBE1PBE 1.6802
11
1.6799
11
1.6799
11
1.7338
11
1.7689
127
1.6819
11
1.6804
11
1.6789
11
1.6791
11
1.6748
11
  1.6826
11
1.6850
11
1.6752
11
  1.6853
11
1.6743
11
  1.8080
1
1.6724
3
1.8072
1
1.8162
1
1.7276
3
 
HSEh1PBE 1.6810
11
1.7658
124
1.6802
11
1.7347
11
1.7248
123
1.6825
11
1.7196
122
1.6796
11
1.6799
11
1.6755
11
  1.6833
11
1.6859
11
1.7157
122
  1.6861
11
1.6749
11
  1.7075
2
1.6536
4
1.8082
1
1.8174
1
1.7284
3
 
TPSSh 1.7099
6
1.7856
7
1.7228
7
1.7813
7
1.7701
136
1.7223
7
1.7696
136
1.7201
7
1.7005
6
1.7690
136
  1.7242
7
1.7248
7
1.7641
136
1.7086
4
1.7267
7
1.7159
7
1.7086
4
1.8227
1
1.6824
3
1.8215
1
1.8311
1
1.7404
3
 
wB97X-D 1.6973
6
1.7486
6
1.7638
138
1.7461
6
1.7631
138
1.6934
6
1.7627
138
1.6911
6
1.7614
138
1.6869
6
  1.7640
138
1.7628
138
1.7572
138
1.6985
4
1.6981
6
1.7569
138
1.6985
4
1.8130
1
1.6735
3
1.8117
1
1.8210
1
1.7303
3
 
B97D3 1.8342
1
1.8163
136
1.8445
1
1.9066
1
1.7762
136
1.8395
1
1.8405
1
1.8376
1
1.7742
136
1.8335
1
  1.8432
1
1.8397
1
1.8336
1
1.8301
1
1.8434
1
1.7695
136
1.8301
1
1.8291
1
1.8279
1
1.8279
1
1.8379
1
1.8289
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 Sadlej_pVTZ
Moller Plesset perturbation MP2 1.7218
30
1.8606
134
1.7783
126
1.8541
125
1.7648
140
1.7643
126
1.7673
134
1.7616
136
1.7622
125
1.7568
79
  1.7339
135
1.7762
126
1.7462
93
1.6528
9
1.7436
54
1.7059
47
1.6514
9
1.7164
2
1.7028
23
1.7112
2
1.6422
4
1.6539
6
1.8198
2
MP2=FULL 1.7223
30
1.8191
55
1.7107
32
1.7846
32
1.7596
125
1.7427
74
1.7426
74
1.7615
125
1.6884
30
1.7023
38
  1.6846
11
1.7398
55
1.7067
52
1.6492
9
1.6630
16
1.6898
32
1.6616
8
1.7142
2
1.6934
25
1.7043
2
1.6400
4
1.6502
6
1.8186
2
ROMP2 1.7151
5
1.6978
5
1.6790
5
1.7635
5
1.6726
5
1.6725
5
1.6697
5
1.6685
5
1.6686
5
1.6645
5
  1.6937
3
1.6854
5
1.6670
5
1.6361
1
1.6857
5
1.6336
3
1.6361
1
  1.6095
1
    1.7741
1
 
MP3         1.7674
125
  1.7592
137
        1.7177
7
1.7222
7
1.7104
7
        1.7168
2
1.6773
3
1.8168
1
1.8279
1
1.7375
3
 
MP3=FULL   1.7702
6
1.7011
6
1.7676
6
1.7597
136
1.6906
6
1.7587
135
1.6897
6
1.6889
6
1.6847
6
  1.7170
7
1.7204
7
1.7054
7
  1.7068
6
1.7037
4
  1.8180
1
1.6722
3
1.8091
1
1.8260
1
1.7337
3
 
MP4   1.7716
24
1.5812
1
1.6758
1
1.7061
39
1.5723
1
1.5692
1
1.6728
3
1.6658
21
    1.6983
11
1.6940
12
1.6397
20
  1.7084
11
1.6846
7
  1.7260
2
1.6699
4
1.8221
1
1.8326
1
1.7444
3
 
MP4=FULL   1.7687
11
    1.6918
11
      1.6895
11
      1.7021
11
1.6829
6
  1.7062
11
1.6775
7
  1.8221
1
1.6830
3
1.8140
1
1.8306
1
1.7403
3
 
B2PLYP 1.7088
9
1.7722
9
1.7059
9
1.7705
9
1.7339
122
1.7049
9
1.7277
14
1.7025
9
1.7264
14
1.7476
22
  1.7074
9
1.7109
9
1.7665
135
  1.7125
9
1.7475
22
  1.8209
1
1.6821
3
1.8195
1
1.8291
1
1.7392
3
 
B2PLYP=FULL 1.7087
9
1.7844
14
1.7057
9
1.7704
9
1.7264
14
1.7041
9
1.7251
14
1.7020
9
1.7021
9
1.6965
9
  1.7072
9
1.7103
9
1.6977
9
  1.7116
9
1.6960
9
  1.8201
1
1.6805
3
1.8170
1
1.8285
1
1.7380
3
 
B2PLYP=FULLultrafine 1.7055
6
1.7686
6
1.7018
6
1.7662
6
1.8020
97
1.7000
6
1.6999
6
1.6981
6
1.6980
6
1.6928
6
  1.7033
6
1.7050
6
1.6938
6
  1.7083
6
1.6937
6
  1.8200
1
1.6805
3
1.8170
1
1.8285
1
1.7379
3
 
Configuration interaction CID   1.7724
32
1.7033
32
1.7734
32
1.7420
74
1.7597
5
1.5277
1
1.6838
29
        1.7266
3
1.5263
1
        1.8152
1
1.6496
4
1.8086
1
1.8225
1
1.7327
3
 
CISD   1.7834
34
1.6967
30
1.7762
29
1.7433
74
1.7535
5
1.5331
1
1.6719
26
        1.7288
3
1.5302
1
        1.8162
1
1.6514
4
1.8093
1
1.8236
1
1.7341
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 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 Sadlej_pVTZ
Quadratic configuration interaction QCISD 1.8861
4
1.8440
86
1.7165
32
1.7881
30
1.7371
55
1.7153
34
1.7119
42
1.7360
55
1.7331
53
1.7172
37
  1.6941
11
1.7196
39
1.7006
35
  1.7033
11
1.7433
22
  1.7217
2
1.6089
8
1.8171
1
1.8301
1
1.7415
3
 
QCISD(T)   1.6206
1
1.5647
1
1.6250
1
1.6884
33
1.5564
1
1.5531
1
1.6816
7
1.8177
2
    1.6988
11
1.6590
20
1.6329
19
  1.6660
19
1.6321
15
  1.8265
1
1.6688
4
1.8224
1
1.8342
1
1.7137
4
 
QCISD(T)=FULL         1.7214
7
  1.7206
7
          1.7308
7
1.6960
6
1.7079
4
1.7366
7
1.7131
4
1.7145
2
1.8237
1
1.6834
3
1.8143
1
1.8322
1
1.7099
4
 
QCISD(TQ)         1.7517
3
  1.7521
3
          1.7621
3
1.7482
3
  1.7692
3
1.6225
1
             
QCISD(TQ)=FULL         1.7495
3
  1.7499
3
          1.7600
3
1.6177
1
  1.7667
3
1.6174
1
             
Coupled Cluster CCD 1.8544
4
1.7739
30
1.7030
30
1.7755
30
1.7791
78
1.6949
30
1.6901
31
1.6972
31
1.6795
24
1.6767
24
  1.6858
11
1.7103
38
1.6460
22
  1.6519
19
1.6307
17
  1.7168
2
1.6210
6
1.7101
2
1.6386
4
1.6528
6
 
CCSD   1.6020
1
1.5506
1
1.6072
1
1.7137
37
1.5426
1
1.5395
1
1.6587
3
1.8130
2
1.7556
20
  1.6912
11
1.6854
12
1.7346
24
1.6697
7
1.7007
11
1.7470
21
1.6602
5
1.8221
1
1.6607
4
1.8167
1
1.8297
1
1.7073
4
 
CCSD=FULL         1.7367
24
        1.7492
20
  1.6905
11
1.6954
11
1.7292
24
1.6662
7
1.6985
11
1.7398
21
1.6461
6
1.8194
1
1.6753
3
1.8087
1
1.8275
1
1.7031
4
 
CCSD(T)   1.6223
4
1.5620
1
1.6212
1
1.7122
26
1.7066
15
1.6167
5
1.6552
9
1.6737
7
1.8255
1
1.5437
1
1.6978
11
1.6543
22
1.6265
22
1.6882
6
1.6608
21
1.6277
17
1.6872
6
1.7268
2
1.6149
7
1.7206
2
1.6492
4
1.6625
6
 
CCSD(T)=FULL         1.6720
13
            1.6971
11
1.6828
13
1.6516
12
1.6728
7
1.6864
13
1.6501
9
1.6537
6
1.7245
2
1.6321
5
1.6348
4
1.6471
4
1.6589
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 Sadlej_pVTZ

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 1.8330
126
1.7771
126
1.8318
125
1.7755
126
1.8254
123
1.8204
126
density functional B1B95 1.8633
115
1.8025
114
1.8837
4
1.8222
4
1.8761
4
1.8664
4
B3LYP 1.8624
125
1.7994
125
1.8603
125
1.7965
117
1.8517
123
1.8398
123
wB97X-D 1.7651
6
1.7135
6
1.7617
6
1.7092
6
1.7479
6
1.7389
6
Moller Plesset perturbation MP2 1.8675
125
1.7840
123
1.8645
125
1.7800
125
1.8568
125
1.8544
125
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.