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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 S-C


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 1.6012
24
PM3 1.5933
20
PM6 1.7224
130
composite G2 1.7737
104
G3 1.7709
123
G3B3 1.7877
131
G3MP2 1.7504
5
G4 1.7799
129
CBS-Q 1.7642
66

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 1.7582
121
1.8367
131
1.7648
123
1.8286
122
1.7695
132
1.7650
121
1.7060
40
1.7662
123
1.7660
122
1.7616
123
1.7762
112
1.7344
131
1.7717
123
1.7627
122
1.6454
22
1.7730
123
1.7625
122
1.6080
13
1.5938
1
1.7029
22
1.5899
1
1.5584
3
1.5561
3
1.8117
2
ROHF 1.5971
5
1.6407
8
1.6108
9
1.6444
8
1.6052
11
1.6159
9
1.6151
9
1.6132
9
1.5935
7
1.5717
5
  1.6426
2
1.6216
9
1.6113
9
1.5740
6
1.6024
7
1.5914
7
1.5734
6
           
density functional LSDA 1.7901
128
1.8319
129
1.7689
128
1.8318
129
1.7681
129
1.7679
129
1.7674
129
1.7678
127
1.7681
127
1.7579
129
  1.6669
5
1.7711
128
1.7585
129
1.5937
4
1.7705
127
1.6407
11
1.5874
4
1.6067
1
1.5942
1
       
SVWN   1.7662
120
    1.7750
115
1.6688
5
1.7230
120
1.6636
5
1.6640
5
1.6592
5
  1.7312
126
1.6737
5
1.6591
5
  1.6702
5
1.6556
5
    1.5942
1
       
BLYP 1.8259
121
1.8814
122
1.7885
70
1.8786
122
1.7897
137
1.8082
123
1.8076
121
1.7841
70
1.8077
122
1.7986
122
  1.6973
5
1.8127
119
1.7995
120
  1.8332
102
1.8617
1
  1.6275
1
1.6100
1
       
B1B95 1.7844
120
1.8283
120
1.7687
120
1.8302
120
1.7653
120
1.7670
120
1.7674
122
1.7657
120
1.7660
120
1.7607
117
  1.6667
5
1.7704
120
1.7588
120
1.5808
6
1.7801
112
1.7216
41
1.5932
4
1.6024
1
1.5714
4
1.5988
1
1.5670
3
1.5652
3
 
B3LYP 1.7990
122
1.8572
131
1.7871
122
1.8511
123
1.7884
131
1.7855
123
1.7869
128
1.7843
123
1.6974
25
1.7799
131
1.7915
102
1.7446
131
1.7893
123
1.7783
120
1.6159
13
1.7478
50
1.7767
130
1.6134
13
1.6129
1
1.7139
22
1.6064
1
1.5740
3
1.5718
3
1.8234
2
B3LYPultrafine   1.9159
1
    1.7846
120
1.8450
1
1.8146
30
1.8429
1
      1.8473
1
1.6849
5
1.7936
54
  1.6826
5
1.7767
132
    1.5986
1
       
B3PW91 1.7155
25
1.8435
122
1.7754
123
1.8381
123
1.7948
122
1.7937
123
1.7525
70
1.7724
122
1.6892
25
1.7660
122
  1.6737
5
1.7780
123
1.7664
120
  1.7979
103
1.7685
15
  1.6084
1
1.5967
1
       
mPW1PW91 1.7029
26
1.8355
122
1.7066
32
1.8320
122
1.7696
123
1.7702
121
1.7689
123
1.7681
123
1.7683
122
1.7619
122
  1.6702
5
1.7718
120
1.7217
49
  1.7886
108
1.7043
6
  1.6053
1
1.5945
1
       
M06-2X 1.6553
5
1.7133
5
1.7305
68
1.7148
5
1.7286
120
1.6676
5
1.6660
5
1.6645
5
1.6647
5
1.7380
20
  1.6674
5
1.6723
5
1.7383
20
  1.6709
5
1.7377
20
  1.6027
1
1.5915
1
       
PBEPBE 1.7260
26
1.8585
122
1.6844
20
1.7490
20
1.7870
121
1.7875
122
1.7872
122
1.7862
122
1.7868
122
1.7794
120
1.7929
102
1.6862
5
1.7893
116
1.7803
122
1.5967
6
1.7599
8
1.7714
37
1.5922
6
1.6201
1
1.5769
6
  1.5650
2
1.5631
2
1.8215
2
PBEPBEultrafine   1.9157
1
    1.7992
113
1.8449
1
1.8450
1
1.8426
1
      1.8471
1
1.6911
5
1.6786
5
  1.6879
5
1.6753
5
    1.6073
1
       
PBE1PBE 1.6611
5
1.6671
5
1.6671
5
1.7190
5
1.7718
123
1.6698
5
1.6675
5
1.6665
5
1.6668
5
1.6625
5
  1.6700
5
1.6744
5
1.6627
5
  1.6724
5
1.6606
5
             
HSEh1PBE 1.6620
5
1.7667
120
1.6674
5
1.7198
5
1.7262
119
1.6706
5
1.7209
118
1.6671
5
1.6675
5
1.6632
5
  1.6706
5
1.6751
5
1.7171
118
  1.6732
5
1.6611
5
  1.6059
1
1.5954
1
       
TPSSh   1.9138
1
1.8451
1
1.9089
1
1.7724
132
1.8409
1
1.7720
132
1.8390
1
  1.7716
132
  1.8442
1
1.8426
1
1.7665
132
  1.8444
1
1.8349
1
             
wB97X-D     1.7663
134
  1.7655
134
      1.7638
134
        1.7596
134
    1.7594
134
             
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 1.7203
25
1.8615
131
1.7791
123
1.8550
122
1.7672
136
1.7650
123
1.7680
131
1.7642
132
1.7632
123
1.7578
76
  1.7354
131
1.7769
123
1.7483
90
1.6143
5
1.7432
51
1.7060
45
1.6116
5
1.6175
1
1.7069
22
1.6107
1
1.5821
3
1.5751
3
1.8198
2
MP2=FULL 1.7203
25
1.8189
52
1.7056
27
1.7807
27
1.7602
122
1.7432
71
1.7431
71
1.7622
122
1.6816
25
1.7004
35
  1.6707
5
1.7396
52
1.7054
49
1.6110
5
1.6371
11
1.6925
28
1.6263
4
1.6158
1
1.6969
24
1.6050
1
1.5797
3
1.5717
3
1.8186
2
ROMP2 1.6539
5
1.6476
5
1.6189
5
1.6948
5
1.6141
5
1.6142
5
1.6114
5
1.6104
5
1.6103
5
1.6066
5
  1.6423
2
1.6278
5
1.6093
5
1.5614
2
1.6272
5
1.5984
4
1.5616
2
           
MP3         1.7682
122
  1.7616
133
        1.8335
1
1.8368
1
1.8258
1
        1.6131
1
         
MP3=FULL         1.7622
132
  1.7611
131
        1.8325
1
1.8347
1
1.8197
1
                   
MP4   1.7556
21
1.5812
1
1.6758
1
1.7026
36
1.5723
1
1.5692
1
1.6728
3
1.6516
15
    1.6848
5
1.6749
6
1.6142
15
  1.6955
5
1.6383
3
  1.6271
1
1.6144
1
       
MP4=FULL   1.7485
5
    1.6792
5
      1.6771
5
      1.6911
5
1.6229
2
  1.6932
5
1.6306
3
             
B2PLYP 1.7150
3
1.7796
3
1.7137
3
1.7790
3
1.7354
118
1.7130
3
1.7480
8
1.7102
3
1.7473
8
1.7619
18
  1.7151
3
1.7213
3
1.7690
131
  1.7191
3
1.7617
18
             
B2PLYP=FULL 1.7149
3
1.8006
8
1.7135
3
1.7789
3
1.7457
8
1.7123
3
1.7441
8
1.7098
3
1.7102
3
1.7037
3
  1.7148
3
1.7208
3
1.7054
3
  1.7183
3
1.7006
3
             
B2PLYP=FULLultrafine         1.8068
93
                                     
Configuration interaction CID   1.7672
27
1.6985
27
1.7694
27
1.7425
71
1.7597
5
1.5277
1
1.6790
26
        1.7266
3
1.5263
1
          1.5870
1
       
CISD   1.7801
29
1.6904
25
1.7717
24
1.7440
71
1.7535
5
1.5331
1
1.6605
21
        1.7288
3
1.5302
1
          1.5880
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
Quadratic configuration interaction QCISD 1.8291
5
1.8448
83
1.7133
27
1.7833
25
1.7375
52
1.7134
29
1.7105
39
1.7366
52
1.7334
50
1.7165
34
  1.6791
5
1.7180
36
1.6981
32
  1.6885
5
1.7465
20
  1.6209
1
1.5723
6
       
QCISD(T)   1.6206
1
1.5647
1
1.6250
1
1.6841
30
1.5689
2
1.5667
2
1.6682
3
1.7381
3
    1.6844
5
1.6324
15
1.5996
14
  1.6409
13
1.6003
11
    1.6084
1
       
QCISD(T)=FULL         1.8297
1
  1.8294
1
          1.8400
1
    1.8478
1
               
Coupled Cluster CCD 1.7980
5
1.7668
25
1.6964
25
1.7699
25
1.7808
75
1.6886
25
1.6831
26
1.6935
28
1.6678
19
1.6641
19
  1.6703
5
1.7074
35
1.6228
17
  1.6258
13
1.6066
14
  1.6132
1
1.5752
4
1.6045
1
1.5755
3
1.5678
3
 
CCSD   1.6020
1
1.5506
1
1.6072
1
1.7125
34
1.5570
2
1.5552
2
1.6589
3
1.7315
3
1.7736
16
  1.6760
5
1.6513
7
1.7361
21
1.6223
3
1.6857
5
1.7510
19
1.6319
2
  1.6000
1
       
CCSD=FULL         1.7467
20
        1.7674
16
  1.6753
5
1.6823
5
1.7394
20
1.6191
3
1.6835
5
1.7438
19
1.6169
3
           
CCSD(T)   1.6223
4
1.5620
1
1.6212
1
1.7095
23
1.7002
12
1.5667
5
1.6267
5
1.6378
7
  1.5437
1
1.6831
5
1.6297
18
1.5985
18
1.6423
2
1.6375
16
1.6012
14
1.6390
2
1.6273
1
1.5716
5
1.6190
1
1.5876
3
1.5799
3
 
CCSD(T)=FULL         1.6356
9
            1.6825
5
1.6548
8
1.6093
7
1.6268
3
1.6599
7
1.6002
5
1.6246
3
1.6255
1
1.5752
3
1.5750
3
1.5855
3
1.5770
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

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 1.8341
123
1.7781
123
1.8330
122
1.7766
123
1.8267
120
1.8217
123
density functional B1B95 1.8633
115
1.8025
114
1.8837
4
1.8222
4
1.8761
4
1.8664
4
B3LYP 1.8637
122
1.8006
122
1.8616
122
1.7977
114
1.8532
120
1.8412
120
Moller Plesset perturbation MP2 1.8686
122
1.7847
120
1.8655
122
1.7807
122
1.8579
122
1.8555
122
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.